153.

H. L. Tran, K. W. Lexa, O. Julien, T. S. Young, C. T. Walsh, M. P. Jacobson, and J. A. Wells.  “Structure-Activity Relationship and Molecular Mechanics Reveal the Importance of Ring Entropy in the Biosynthesis and Activity of a Natural Product.”  JACS, 139 (2017) 2541-2544.  Pubmed

152.

Q. Wang, S. Sciabola, G. Barreiro, X. Hou, G. Bai, M. J. Shapiro, F. E. Koehn, A. Villalobos, and M. P. Jacobson.  “Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction”, J. Chem. Inf. Model., 56 (2016) 2194-2206.  Pubmed

151.

M. Armstrong, C. van Hoorebeke, T. Horn, J. Deschamps, J. C. Freedman, C. Kalyanaraman, M. P. Jacobson, and T. Holman.  “Human 15-LOX-1 active site mutations alter inhibitor binding and decrease potency”, Bioorg. Med. Chem., 24 (2016) 5380-5387.  PMC5065787

150.

X. Y. He, Y. J. Li, C. Kalyanaraman, L. L. Qiu, C. Chen, Q. Xiao, W. X. Liu, W. Zhang, J. J. Yang, G. Chen, M. P. Jacobson, and Y. S. Shi.  “GluA1 signal peptide determines the spatial assembly of heteromeric AMPA receptors”, PNAS, 113 (2016) E5645-E5654.  PMC5035880

149.

B. X. Tian, C. D. Poulter, and M. P. Jacobson. “Defining the Product Chemical Space of Monoterpenoid Synthases”, PLoS Computational Biology, 12 (2016) e1005053.  PMC4982680

148.

E. A. Coutsias, K. W. Lexa, M. J. Wester, S. N. Pollock, and M. P. Jacobson.  “Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics”, J. Chem. Theory. Comput., 12 (2016) 4674-4687.  Pubmed PMC5465426

147.

F. de Jesus Cortez, M. Suzawa, S. Irvy, J. M. Bruning, E. Sablin, M. P. Jacobson, R. J. Fletterick, H. A. Ingraham, and P. M. England.  “Disulfide-Trapping Identifies a New, Effective Chemical Probe for Activating the Nuclear Receptor Human LRH-1 (NR5A2)”, PLoS One, 11 (2016) e0159316. PMC4965143

146.

M. M. Armstrong, C. J. Freedman, J. E. Jung, Y. Zheng, C. Kalyanaraman, M. P. Jacobson, A. Simeonov, D. J. Maloney, K. van Leyen, A. Jadhav, and T. R. Holman. “A potent and selective inhibitor targeting human and murine 12/15-LOX”, Bioorg. Med. Chem., 24 (2016) 1183-1190. PMC4778748

145.

X. Zhang, M. S. Carter, M. W. Vetting, B. San Francisco, S. Zhao, N. F. Al-Obaidi, J. O. Solbiati, J. J. Thiaville, V. de Crécy-Lagard, M. P. Jacobson, S. C. Almo, and J. A. Gerlt. “Assignment of function to a domain of unknown function: DUF1537 is a new kinase family in catabolic pathways for acid sugars”, PNAS, 113 (2016) E4161-4169. PMC4961189

144.

S. S. Leung, D. Sindhikara, M. P. Jacobson. “Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition”, J. Chem. Inf. Model., 56 (2016) 924-949.  Pubmed

143.

K. A. Ball, J. R. Johnson, M. K. Lewinski, J. Guatelli, E. Verschueren, N. J. Krogan, and M. P. Jacobson.  “Non-degradative Ubiquitination of Protein Kinases”, PLoS Computational Biology, 12 (2016) e1004898.  PMC4890936

142.

T. Long, R. J. Neitz, R. Beasley, C. Kalyanaraman, B. M. Suzuki, M. P. Jacobson, C. Dissous, J. H. McKerrow, D. H. Drewry, W. J. Zuercher, R. Singh, and C. R. Caffrey.  “Structure-Bioactivity Relationship for Benzimidazole Thiophene Inhibitors of Polo-Like Kinase 1 (PLK1), a Potential Drug Target in Schistosoma mansoni”,  PLoS Negl. Trop. Dis., 10 (2016) e0004356.  Open Access

141.

C. L. Ahlbach, K. W. Lexa, A. T. Bockus, V. Chen, P. Crews, M. P. Jacobson, and R. S. Lokey.  “Beyond cyclosporine A: conformation-dependent passive membrane permeabilities of cyclic peptide natural products”, Future Medicinal Chemistry, 7 (2015) 2121-2130.  Pubmed

140.

J. Schwochert, R. Turner, M. Thang, R. Berkeley, A. Ponkey, K. M. Rodriguez, S. S. S. Leung, B. Khunte, C. Limberakis, A. S. Kalgutkar, H. Eng, M. J. Shapiro, A. M. Mathiowetz, D. A. Price, S. Liras, M. P. Jacobson, and R. S. Lokey.  “Peptide to peptoid substitutions increase cellular permeability in cyclic hexapeptides”, Org. Lett., 17 (2015) 2928-2931.  Pubmed

139.

A. T. Bockus, K. Lexa, C. Pye, A. Kalgutkar, J. Garden, K. Hund, W. M. Hewitt, J. Schwochert, E. Glassey, D. A. Price, A. M. Mathiowetz, S. Liras, M. P. Jacobson, and R. S. Lokey.  “Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products”, J. Med. Chem., 58 (2015) 4581-4589.  Pubmed

138.

J.-Y. Chow, B.-X. Tian, G. Ramamoorthy, B. S. Hillerich, R. D. Seidel, S. C. Almo, M. P. Jacobson, and C. D. Poulter.  “Computational-guided discovery and characterization of a sesquiterpene synthase from Streptomyces clavuligerus”, PNAS 112 (2015) 5661-5666.  PMC4426440

137.

G. Ramamoorthy, M. L. Pugh, B.-X. Tian, R. M. Phan, L. B. Perez, M. P. Jacobson, and C. D. Poulter.  “Synthesis and Enzymatic Studies of Bisubstrate Analogues for Farnesyl Diphosphate Synthase”, Journal of Organic Chemistry, 80 (2015) 3902-3913.  Pubmed

136.

X. Zhang, R. Kumar, M. W. Vetting, S. Zhao, M. P. Jacobson, S. C. Almo, and J. A. Gerlt.  “A Novel Cis-3-Hydroxy-L-proline Dehydratase in the Enolase Superfamily”, JACS, 137 (2015) 1388-1391.  Pubmed

135.

M. W. Vetting, N. Al-Obadi, S. Zhao, B. San Francisco, J. Kin, D. W. Wichelecki, J. Bouvier, J. O. Solbiati, H. Vu, X. Zhang, D. Rodionov, J. D. Love, B. S. Hillerich, R. D. Seidel, R. J. Quinn, A. L. Osterman, J. E. Cronan, M. P. Jacobson, J. A. Gerlt, S. C. Almo.   “Experimental Strategies for Functional Annotation and Metabolism Discovery: Targeted Screening of Solute Binding Proteins and Unbiased Panning of Metabolomes”.  Biochemistry, 54 (2015) 909-931.  PMC4310620  C&ENews

134.

W. M. Hewitt, S. S. F. Leung, C. R. Pye, A. R. Ponkey, M. Bednarek, M. P. Jacobson, and R. S. Lokey.  “Cell-permeable cyclic peptides from synthetic libraries inspired by natural products”, JACS, 137 (2015) 715-721.  F1000  Pubmed

133.

M. C. Chimenti, S. L. Bulfer, R. J. Neitz, A. R. Renslo, M. P. Jacobson, T. L. James, M. R. Arkin, and M. J. S. Kelly.  “A Fragment-Based Ligand Screen Against Part of a Large Protein Machine; the ND1 Domains of the AAA+ ATPase p97/VCP”, J. Biomolecular Screening, 20 (2015) 788-800.  Pubmed

132.

B. Tian, F. H. Wallrapp, G. L. Holiday, J.-Y.Chow, P. C. Babbitt, C. D. Poulter, and M. P. Jacobson.  “Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-Intermediate Docking Approach”, PLoS Computational Biology, 10 (2014) e1003874.  PMC25299649

131.

S. Krishnan, R. M. Miller, B. Tian, I. M. Serafimova, R. D. Mullins, M. P. Jacobson, and J. Taunton.  “Reversibility by design: activated acrylonitriles for cysteine targeting applications”, JACS, 136 (2014) 12624-12630.  PMC4160273

130.

S. Hasnain, C. L. McClendon, M. T. Hsu, M. P. Jacobson, P. Bandyopadhyay.  “A new coarse-grained model for E. coli cytoplasm: accurate calculation of the diffusion coefficient of proteins and observation of anomalous diffusion”, PLoS One, 9 (2014) e0106466.  PMC4152264

129.

A. M. Mathiowetz, S. S. F. Leung, and M. P. Jacobson.  “Optimizing the permeability and oral bioavailability of macrocycles”, in Macrocycles in Drug Discovery (2015), 367-397.

128.

J. B. Jameson, A. Kantz, L. Schultz, C. Kalyanaraman, M. P. Jacobson, D. J. Maloney, A. Jadhav, A. Simeonov, and T. R. Holman.  “A high throughput screen identifies potent and selective inhibitors to human epithelial 15-lipoxygenase-2”.  PLoS One, 9 (2014) e104094.  PMC4128814

127.

M. P. Jacobson, C. Kalyanaraman, S. Zhao, and B. Tian.  “Leveraging structure for enzyme function prediction: methods, opportunities and challenges”, Trends in Biochemical Sciences 39 (2014), 363-371.  Online  PMC4117707

126.

F. P. Groninger-Poe, J. T. Bouvier, M. W. Vetting, C. Kalyanaraman, R. Kumar, S. C. Almo, M. P. Jacobson, and J. A. Gerlt.  “Evolution of Enzymatic Activities in the Enolase Superfamily:  Galactarate Dehydratase-III from Agrobacterium tumefaciens C58”, Biochemistry 53 (2014) 4192-4203.  Online PMC4081050

125.

S. Zhao, A. Sakai, X. Zhang, M. Vetting, R. Kumar, B. Hillerich, B. San Francisco, J. Solbiati, A. Steeves, S. Brown, E. Akiva, A. Barber, R. Seidel, J. E. Cronan, P. C. Babbitt, S. C. Almo, J. A. Gerlt, and M. P. Jacobson.  “Prediction and characterization of enzymatic activities guided by sequence similarity and genome neighborhood networks”, eLife (2014) e03275.  Online  PMC4113996

124.

G. Q. Dong, S. Calhoun, H. Fan, C. Kalyanaraman, M. Branch, S. Mashiyama, N. London, M. P. Jacobson, P. C. Babbitt, R. Armstrong, A. Sali.  “Prediction of substrates for glutathione transferases by covalent docking”, Journal of Chemical Information and Modeling, 54 (2014) 232-235.  Online  PMC4068255

123.

K. Lexa, E. Dolghih, A. Wiser, and M. P. Jacobson.  “A Structure-Based Model for Predicting Serum Albumin Binding”, PLoS ONE, 9 (2014) e93323.  PMC3972100

122.

R. Kumar, S. Zhao, M. W. Vetting, B. M. Wood, A. Sakai, K. Cho, S. C. Almo, J. V. Sweedler, M. P. Jacobson, J. A. Gerlt, and J. E. Cronan.  “Prediction and Biochemical Demonstration of a Catabolic Pathway for the Osmoprotectant Proline Betaine”, mBio, 11 (2014) e00933-13.  PMC3950512

121.

B. M. Silber, J. R. Gever, S. Rao, Z. Li, A. R. Renslo, K. Widjaja, C. Wong, K. Giles, Y. Freyman, M. Elepano, J. J. Irwin, M. P. Jacobson, and S. B. Prusiner.  “Novel compounds lowering the cellular isoform of the human prion protein in cultured human cells”, Bioorg. Med Chem., 22 (2014) 1960-1972.  PMC3984052

120.

L. X. Peng*, M. T. Hsu*, M. Bonomi, D. A. Agard, and M. P. Jacobson.  “The free energy profile of tubulin straight-bent conformational changes, with implications for microtubule assembly and drug discovery”, PLoS Computational Biology, 10 (2014) e1003464.  (* Joint first authors)  Open Access  PMC3916224

119.

S. Hasnain, M. P. Jacobson, and P. Bandyopadhyay.  “A comparative Brownian dynamics investigation between small linear and circular DNA: Scaling of diffusion coefficient with size and topology of DNA”, Chemical Physics Letters, 591 (2014) 253-258.  Online

118.

M. J. Rardin, W. He, Y. Nishida, J. C. Newman, C. Carrico, S. R. Danielson, A. Guo, P. Gut, A. K. Sahu, B. Li, R. Uppala, M. Fitch, T. Riiff, L. Zhu, J. Zhou, D. Mulhern, R. D. Stevens, O. R. Ilkayeva, C. B. Newgard, M. P. Jacobson, M. Hellerstein, E. S. Goetzman, B. W. Gibson, E. Verdin.  “SIRT5 regulates the mitochondrial lysine succinylome and metabolic networks”, Cell Metabolism, 18 (2013) 920-933.  Online  PMC4105152

117.

M. Ndao, M. Nath-Chowdhury, M. Sajid, V. Marcus, S. T. Mashiyama, J. Sakanari, E. Chow, Z. Mackey, K. M. Land, M. P. Jacobson, C. Kalyanaraman, J. H. McKerrow, M. J. Arrowood, C. R. Caffrey. “A cysteine protease inhibitor rescues mice from a lethal Cryptosporidium parvum infection”, Antimicrobial Agents and Chemotherapy, 57 (2013) 6063-6073.  Online  PMC3837922

116.

B. M. Silber, J. R. Gever, Z. Li, A. Gallardo-Godoy, A. R. Renslo, K. Widjaja, J. J. Irwin, S. Rao, M. P. Jacobson, S. Ghaemmaghami, and S. B. Prusiner.  “Antiprion compounds that reduce PrPSc levels in dividing and stationary-phase cells”, Bioorg. Med. Chem., 21 (2013) 7999-8012.  Online  PMC3984054

115.

D. Lu, K. Giles, Z. Li, S. Rao, E. Dolghih, J. R. Gever, M. Geva, M. Elepano, A. Oehler, C. Bryant, A. Renslo, M. P. Jacobson, S. J. DeArmond, B. M. Silber, and S. B. Prusiner.  “Biaryl amides and hydrazones as therapeutics for prion disease in transgenic mice”, J. Pharmacol. Exp. Ther., 347 (2013) 325-338.  Online  PMC3807058

114.

S. Zhao, R. Kumar, A. Sakai, M. Vetting, B. M. Wood, S. Brown, P. C. Babbitt, S. C. Almo, J. V. Sweedler, J. A. Gerlt, J. E. Cronan, and M. P. Jacobson.  “Discovery of new enzymes and metabolic pathways using structure and genome context”, Nature, 502 (2013) 698-702.  Online  F1000  [News&Views:  M. J. Wargo, “Digging up enzyme functions“, Nature Chemical Biology (2013).]  [Discussed in PSI/Nature Knowledgbase]  PMC3966649

113.

B. Tian, F. Wallrapp, C. Kalyanaraman, S. Zhao, L. A. Eriksson, and M. P. Jacobson.  “Predicting Enzyme-Substrate Specificity with QM/MM Methods: A Case Study of the Stereo-specificity of D-glucarate Dehydratase”.  Biochemistry, 52 (2013) 5511-5513.  Online  PMC3964877

112.

C.-H. Choi, B. A. Webb, M. Chimenti, M. P. Jacobson, and D. L. Barber.  “pH sensing by FAK-His58 regulates focal adhesion remodeling”, J. Cell. Biol., 202 (2013) 849-859.  [Commentary:  C. Lawson and D. D. Schlaepfer, “pHocal adhesion kinase regulation is on a FERM foundation”, J. Cell. Biol., 202 (2013) 833-836.]  [Commentary:  K. Legg, “Factoring pH into FAK phosphorylation”, Cell Migration Gateway.]  [F1000]  PMC3776353

111.

R. A. Aglietti, S. N. Floor, C. L. McClendon, M. P. Jacobson and J. D. Gross.  “Active site conformational dynamics are coupled to catalysis in the mRNA decapping enzyme Dcp2”, Structure, 21 (2013) 1571-1580.  Online  PMC3769517

110.

J. Kim, H. Xiao, X. Tang, C. Kalyanaraman, Y. Patskovsky, P. C. Babbitt, M. P. Jacobson, Y.-S. Lee and S. C. Almo.  “PDB to Pathway: structure-guided discovery of carboxy-SAM as a novel metabolite for tRNA wobble base modification”, Nature, 498 (2013) 123-126.  Online News&Views  PMC23676670

109.

M. Spreafico and M. P. Jacobson.  “In silico prediction of brain exposure: drug free fraction, unbound brain to plasma concentration ratio and equilibrium half-life”, Current Topics in Medicinal Chemistry, 13 (2013) 813-820.  Online  PMC4005893

108.

D. Datta, C. L. McClendon, M. P. Jacobson, and J. A. Wells.  “Substrate and inhibitor-induced dimerization and cooperativity in caspase-1 but not caspase-3”, Journal of Biological Chemistry, 288 (2013) 9971-9981.  PMC3617296

107.

F. H. Wallrapp, J.-J. Pan, G. Ramamoorthy, D. E. Almonacid, B. S. Hillerich, R. Seidel, Y. Patskovsky, P. C. Babbitt, S. C. Almo, M. P. Jacobson and C. D. Poulter. “Prediction of function for the polyprenyl transferase subgroup in the isoprenoid synthase superfamily”.  PNAS, 110 (2013) E1196-E1202.  Open access  PMC3612614

106.

Z. Li, B. M. Silber, S. Rao, J. Gever, C. Bryant, A. Gallardo-Godoy, E. Dolghih, K. Widjaja, M. Elepano, M. P. Jacobson, S. B. Prusiner and A. R. Renslo.  “2-Aminothiazoles with Improved Pharmacotherapeutic Properties for Treatment of Prion Disease”, ChemMedChem, 8 (2013) 847-857.  PMC3984044

105.

J. W. Choy, C. Bryant, C. M. Calvet, P. S. Doyle, S. S. Gunatilleke, S. S. F. Leung, K. K. H. Ang, S. Chen, J. Gut, J. A. Oses-Prieto, J. B. Johnston, M. R. Arkin, A. L. Burlingame, J. Taunton, M. P. Jacobson, J. M. McKerrow, L. M. Podust, and A. R. Renslo.  “Chemical-Biological Characterization of a Cruzain Inhibitor Reveals a Second Target and a Mammalian Off-Target”.  Beilstein J. Org. Chem, 9 (2013) 15-25.  PMC3566858

104.

A. Schonichen, B. A. Webb, M. P. Jacobson, and D. L. Barber.  “Considering Protonation as a Post-translational Modification Regulating Protein Structure and Function”, Annual Reviews of Biophysics, 42 (2013) 289-314.  Eprint  PMC4041481

103.

B. M. Silber, S. Rao, K. L. Fife, A. Gallardo-Godoy, A. R. Renslo, D. K. Dalvie, K. Giles, Y. Freyman, M. Elepano, J. R. Gever, B. Lam, M. P. Jacobson, Y. Huang, L. Z. Benet, S. B. Prusiner.  “Pharmacokinetics and metabolism of 2-aminothiazoles with antiprion activity in mice”, Pharmaceutical Research, 30 (2013) 932-950.  PMC3640342

102.

C. A. Smith, C. A. Shi, M. K. Chroust, T. E. Bliska, M. J. S. Kelly, M. P. Jacobson, and T. Kortemme.  “Design of a Phosphorylatable PDZ Domain with Peptide-Specific Affinity Changes”, Structure, 21 (2013) 54-64.  Online

101.

E. Dolghih and M. P. Jacobson.  “Predicting efflux ratios and blood-brain barrier penetration from chemical structure: combining passive permeability with active efflux by P-glycoprotein”, ACS Chemical Neuroscience, 4 (2013) 361-367.  Online  PMC3582291

100.

A. C. Rand, S. S. F. Leung, H. Eng, C. J. Rotter, R. Sharma, A. S. Kalgutkar, Y. Zhang, M. V. Varma, K. Farley, C. Limberakis, A. M. Mathiowetz, D. A. Price, S. Liras, M. P. Jacobson and R. S. Lokey.  “Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance” (invited article).  MedChemComm, 3 (2012) 1282-1289.  Online  PMC3488302

99.

D. Kuroda, H. Shirai, M. P. Jacobson, and H. Nakamura.  “Computer-aided antibody design”, Protein Engineering Design Selection, 25 (2012) 507-522.  Open Access PMC3449398

98.

S. S. F. Leung, J. Mijalkovic, K. Borrelli, and M. P. Jacobson.  “Testing Physical Models of Passive Membrane Permeation”, Journal of Chemical Information and Modeling, 52 (2012) 1621-1636.  Online  PMC3383340

97.

C. L. McClendon, L. Hua, G. Barreiro, and M. P. Jacobson.  “Comparing Conformational Ensembles Using the Kullback-Leibler Divergence Expansion”, Journal of Chemical Theory and Computation, 8 (2012) 2115-2126.  Online  Simtk  PMC3538811

96.

P. Kumar, M. Chimenti, H. Pemble, O. Thompson, M. P. Jacobson, and T. Wittmann.  “Multisite phosphorylation modulates CLASP-EB1 interactions by disrupting arginine-glutamate salt bridge networks”, Journal of Biological Chemistry, 287 (2012) 17050-17064.  Online  F1000  PMC3366819

95.

S. B. Rafi, B. R. Hearn, P. Vedantham, M. P. Jacobson, and A. R. Renslo.  “Predicting and improving the membrane permeability of peptidic small molecules”, Journal of Medicinal Chemistry, 55 (2012) 3163-3169.  [Discussed in SciBX 5 (2012).]  Online  PMC3325274

94.

J. R. Ingram, S. B. Rafi, L. Lambeth, I. Hsieh, D. Ruelas, K.C. Lim, J. Sakanari, C. S. Craik, M. P. Jacobson and J. H. McKerrow.  “Investigation of the proteolytic functions of an expanded cercarial elastase gene family in Schistosoma mansoni“, PLoS Neglected Tropical Diseases, 6 (2012) e1589.   PMC3317910  F1000

93.

T. Lukk, A. Sakai, C. Kalyanaraman, S. Brown, H. J. Imker, L. Song, A. A. Fedorov, E. V. Fedorov, R. Toro, B. Hillerich, R. Seidel, Y. Patskovsky, M. W. Vetting, S. K. Nair, P. C. Babbitt, S. C. Almo, J. A. Gerlt, and M. P. Jacobson.  “Computational prediction of the diversity of enzyme specificity among dipeptide epimerases in the enolase superfamily”.  PNAS, 109 (2012) 4122-4127. [F1000] [Discussion in PSI/Nature Knowledgebase] [Chemical&Engineering News] PMC3306705

92.

J. A. Gerlt, P. C. Babbitt, M. P. Jacobson, and S. C. Almo.  “Divergent evolution in the enolase superfamily: Strategies for assigning functions” (mini-review).  Journal of Biological Chemistry, 287 (2012) 29-34.  PMC3249080

91.

J. M. MacCallum, A. Perez, M. J. Schnieders, L. Hua, M. P. Jacobson, and K. A. Dill.  “Assessment of protein structure refinement in CASP9”.  Proteins, 79 (2011) 74-90.  PMC3238793

90.

J. A. Gerlt, K. N. Allen, S. C. Almo, R. N. Armstrong, P. C. Babbitt, J. E. Cronan, D. Dunaway-Mariano, H. J. Imker, M. P. Jacobson, W. Minor, C. D. Poulter, F. M. Raushel, A. Sali, B. K. Shoichet, and J. V. Sweedler.  “The Enzyme Function Initiative”, Biochemistry, 50 (2011) 9950-9962.  PMC3238057

89.

A. Narayanan, L. L. LeClaire, D. L. Barber, and M. P. Jacobson.  “Phosphorylation of the Arp2 Subunit Relieves Auto-inhibitory Interactions for Arp2/3 Complex Activation”.  PLoS Computational Biology, 7 (2011) e1002226.  PMC3220268

88.

C. S. Rapp, C. Kalyanaraman, A. Schiffmiller, E. L. Schoenbrun, and M. P. Jacobson.  “A Molecular Mechanics Approach to Modeling Protein-Ligand Interactions:  Relative Binding Affinities in Congeneric Series”, Journal of Chemical Information and Modeling, 51 (2011) 2082-2089.  PMC3183355

87.

T. R. White, C. M. Renzelman, A. C. Rand, T. Rezai, C. M. McEwen, V. M. Gelev, R. A. Turner, A. C. Rand, R. G. Linington, S. S. F. Leung, A. S. Kalgutkar, J. N. Bauman, Y. Zhang, S. Liras, D. A. Price, A. M. Mathiowetz, M. P. Jacobson, and R. S. Lokey. “On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds”, Nature Chemical Biology, 7 (2011) 810-817.  PMC3210067.  [Discussed in SciBX 4 (2011).]  F1000

86.

B. A. Webb, M. Chimenti, M. P. Jacobson, and D. L. Barber.  “Dysregulated pH:  A perfect storm for cancer progression” (invited article).  Nature Reviews Cancer, 11 (2011) 671-677.  Online

85.

E. Dolghih, C. Bryant, A. R. Renslo, and M. P. Jacobson.  “Predicting binding to P-glycoprotein by flexible receptor docking”, PLoS Computational Biology, 7 (2011) e1002083.  PMC3121697

84.

B. C. Cossins, M. P. Jacobson, and V. Guallar.  “A new view of the bacterial cytosol environment.”  PLoS Computational Biology, 7 (2011) e1002066.  PMC3111478

83.

J. Nilmeier, L. Hua, E. A. Coutsias, and M. P. Jacobson.  “Assessing protein loop flexibility by hierarchical Monte Carlo sampling”, Journal of Chemical Theory and Computation, 7 (2011) 1562-1574.  PMC3129859

82.

J. D. Sadowsky, M. A. Burlingame, D. W. Wolan, C. L. McClendon, M. P. Jacobson and J. A. Wells.  “Turning a protein kinase (PDK1) on or off from a single allosteric site via disulfide trapping”.  PNAS, 108 (2011) 6056-6061.  PMC21430264

81.

S. Wong, B. D. Sellers, and M. P. Jacobson.  “Effects of Somatic Mutations on CDR Loop Flexibility During Affinity Maturation”, Proteins, 79 (2011) 821-829.  Online

80.

F. Morcos, S. Chatterjee, C. L. McClendon, P. R. Brenner, R. Lopez-Rendon, J. Zintsmaster, M. Ercsey-Ravasz, C. R. Sweet, M. P. Jacobson, J. W. Peng, and J. A. Izaguirre.  “Modeling the conformational ensembles of NMR relaxation dispersion: molecular dynamics study of slow functional motions in the Pin1-WW domain”.  PLoS Computational Biology, 6 (2010) e1001015.  PMC2996313

79.

T. Shimazu, M. D. Hirschey, L. Hua, B. Schwer, D. B. Lombard, Y. Li, J. Bunkenborg, F. W. Alt, M. P. Jacobson, and E. Verdin.  “SIRT3 Deacetylates Mitochondrial 3-Hydroxy-3-Methylglutaryl CoA Synthase 2, Increases its Enzymatic Activity and Regulates Ketone Body Production”.  Cell Metabolism, 12 (2010) 654-661.  Online  PMC3310379

78.

C. Kalyanaraman and M. P. Jacobson.  “Studying enzyme-substrate specificity in silico:  A case study of the E. coli glycolysis pathway” (Rapid Report), Biochemistry, 49 (2010) 4003-4005.  PMC2877507

77.

P. S. Doyle, C.-K. Chen, J. B. Johnston, S. Hopkins, S. S. F. Leung, M. P. Jacobson, J. C. Engel, J. H. McKerrow, L. M. Podust. “A Non-azole CYP51 Inhibitor Cures Chagas Disease in a Mouse Model of Acute Infection”, Antimicrobial Agents and Chemotherapy, 54 (2010) 2480-2488. PMC2876414

76.

N. Huang and M. P. Jacobson.  “Virtual Fragment Screening for Binding Site Assessment”, PLoS One, 5 (2010) e10109.  PMC2852417

75.

B. D. Sellers, J. P. Nilmeier, and M. P. Jacobson.  “Antibodies as a model system for comparative model refinement”.  Proteins, 78 (2010) 2490-2505.  PMC2998178  Download antibody test set

74.

J. Wilbur, B. D. Sellers, M. P. Jacobson, R. Fletterick, and F. Brodsky.  “Conformation switching of clathrin light chain regulates clathrin lattice assembly”, Developmental Cell, 18 (2010) 841-848.  [‘Issue Highlight’]  Online  PMC2975025  F1000

73.

C.-K. Chen, S. S. F. Leung, C. Guilbert, M. P. Jacobson, J. H. McKerrow, and L. M. Podust.  “Structural characterization of CYP51 from Trypanosoma cruzi and Trypanosoma brucei bound to the antifungal drugs posaconazole and fluconazole”.  PLoS Neglected Tropical Diseases, 4 (2010) e651.  PMC2850312

72.

C. L. McClendon, G. Friedland, D. L. Mobley, H. Amirkhani, and M. P. Jacobson.  “Quantifying Correlations Between Allosteric Sites in Thermodynamic Ensembles”, Journal of Chemical Theory and Computation, 5 (2009) 2486-2502.  PMC2790287

71.

J. Nilmeier and M. P. Jacobson.  “Monte Carlo sampling with hierarchical move sets:  POSH Monte Carlo”, Journal of Chemical Theory and Computation, 5 (2009) 1968-1984.  PMC2612633

70.

J. F. Rakus, C. Kalyanaraman, A. A. Fedorov, Elena V. Fedorov, F. P. Mills-Groninger, K. Bain, J. M. Sauder, S. K. Burley, S. C. Almo, M. P. Jacobson, and J. A. Gerlt. “Computation Facilitated Assignment of Function in the Enolase Superfamily: A Regiochemically Distinct Galactarate Dehydratase from Oceanobacillus iheyensis”, Biochemistry, 48 (2009) 11546-58.  PMC2787699

69.

J. L. McCallum, L. Hua, M. J. Schnieders, V. S. Pande, M. P. Jacobson, and K. A. Dill.  “Assessment of the protein-structure refinement category in CASP8”, Proteins, 77 supplement 9 (2009) 66-80.  PMC2801025

68.

C. J. Farady, B. D. Sellers, M. P. Jacobson, and C. S. Craik.  “Improving the species cross-reactivity of an antibody using computational design”, Bioorganic and Medicinal Chemistry Letters, 19 (2009) 3744-3747.  PMC2724971

67.

E. S. Tan, J. C. Naylor, E. S. Groban, J. R. Bunzow, M. P. Jacobson, D. K. Grandy, and T. S. Scanlan.  “The Molecular Basis of Species-Specific Ligand Activation of Trace Amine-Associated Receptor 1 (TAAR1)”, ACS Chemical Biology, 20 (2009) 209–220.  PMC2677188

66.

A. Narayanan and M. P. Jacobson.  “Computational studies of protein regulation by post-translational phosphorylation”, Current Opinion in Structural Biology, 19 (2009) 156–163.

65.

A. Narayanan, B. D. Sellers, and M. P. Jacobson.  “Energy-based analysis and prediction of the orientation of antibody heavy and light chain variable domains”, Journal of Molecular Biology, 388 (2009) 941–953.

64.

T. Schwede, A. Sali, B. Honig, M. Levitt, H. M. Berman, D. Jones, S. E. Brenner, S. K. Burley, R. Das, N. V. Dokholyan, R. L. Dunbrack Jr, K. Fidelis, A. Fiser, A. Godzik, C. Humblet, M. P. Jacobson, A. Joachimiak, S. R. Krystek Jr., T. Kortemme, A. Kryshtafovych, G. Montelione, J. Moult, D. Murray, R. Sanchez, T. R. Sosnick, D. M. Standley, T. Stouch, S. Vajda, M. Vasquez, J. D. Westbrook, and I. A. Wilson.  “Outcome of Workshop on Applications of Protein Models in Biomedical Research”, Structure, 13 (2009) 151–159.  PMC2739730

63.

C. S. Rapp, C. Schonbrun, M. P. Jacobson and Niu Huang.  “Automated Site Preparation in Rescoring of Receptor Ligand Complexes”, Proteins, 77 (2009) 52-61.  PMC2744578

62.

U. Pieper, R. Chiang, J. J. Seffernick, S. D. Brown, M. E. Glasner, L. Kelly, N. Eswar, M. Sauder, S. K. Burley, S. Almo, J. A. Gerlt, F. Raushel, B. K. Shoichet, M. P. Jacobson, P. C. Babbitt, A. Sali.  “Target Selection and Annotation for the Structural Genomics of the Amidohydrolase and Enolase Superfamilies”, Journal of Structural and Functional Genomics, 10 (2009) 107–125.  PMC2693957

61.

C. Frantz, G. Barreiro, L. Dominguez, X. Chen, R. Eddy, J. Condeelis, M. J. S. Kelly, M. P. Jacobson and D. L. Barber.  “Cofilin is a pH Sensor for Actin Free Barbed End Formation”.  Journal of Cell Biology, 183 (2008) 865–879.  [“In this issue”:  “Cofilin activity is a total coincidence“, Journal of Cell Biology, 183 (2008) 753.]  Online  PMC2592832  F1000

60.

C. Kalyanaraman, H. J. Imker, A. A. Federov, E. V. Federov, M. E. Glasner, P. C. Babbitt, S. C. Almo, J. A. Gerlt, and M. P. Jacobson.  “Discovery of a new dipeptide epimerase enzymatic function guided by homology modeling and virtual screening”, Structure, 16 (2008) 1668–1677.  [Preview:  D. Dunaway-Mariano, “Enzyme Function Discovery“, 16 (2008) 1599–1600.]  Online  PMC2714228

59.

J. Srivastava, G. Barreiro, S. Groscurth, A. R. Gingras, B. T. Goult, D. R. Critchley, M. J. S. Kelly, M. P. Jacobson, and D. L. Barber.  “Structural model and functional significance of pH-dependent talin-actin binding for focal adhesion remodeling”.  PNAS, 105 (2008) 14436–14441.  Online  PMC2532973

58.

E. S. Tan, E. S. Groban, M. P. Jacobson, and T. S. Scanlan.  “Deciphering the Code to Aminergic G-Protein Coupled Receptor Drug Design.”  Chemistry and Biology, 15 (2008) 343–353.  Online  PMC2713717

57.

J. Nilmeier and M. P. Jacobson.  “Multiscale Monte Carlo Sidechain Sampling:  Application to Binding Pocket Flexibility”, Journal of Chemical Theory and Computation, 4 (2008) 835–846.  PMC2612633

56.

A. P. Graves, D. M. Shivakumar, S. E. Boyce, M. P. Jacobson, D. A. Case, and B. K. Shoichet.  “Rescoring docking hit lists for model cavity sites: predictions and experimental testing”, Journal of Molecular Biology, 377 (2008) 914–934.  Online  PMC2752715

55.

S. Wong and M. P. Jacobson.  “In Silico Conformational Selection:  Ligand-Induced Loop Latching”, Proteins, 71 (2008) 153–164.  Online

54.

B. Sellers, K. Zhu, R. A. Friesner, and M. P. Jacobson.  “Towards better refinement of comparative models:  predicting loops in inexact environments”, Proteins, 72 (2008) 959–971.  PMC2764870  Download perturbed loop test set

53.

C. Kalyanaraman and M. P. Jacobson.  “An atomistic model of passive membrane permeability:  Application to a series of FDA approved drugs”, Journal of Computer-Aided Molecular Design, 21 (2007) 675–679.  Online

52.

L. Song, C. Kalyanaraman, A. A. Fedorov, E. V. Fedorov, M. E. Glasner, S. Brown, P. C. Babbitt, S. C. Almo, M. P. Jacobson, and J. A. Gerlt.  “Assignment and Prediction of Function in the Enolase Superfamily:  A Divergent N-Succinyl Amino Acid Racemase from Bacillus cereus“, Nature Chemical Biology, 3 (2007) 486–491.  [News&Views:  K. N. Allen, “Form finds function“, Nature Chemical Biology, 3 (2007) 452–453.]   [NIGMS “Biomedical Beat“]  F1000  Online

51.

N. Huang and M. P. Jacobson.  “New Physics-Based Methods for Studying Protein-Ligand Interactions”, Current Opinion in Drug Discovery & Development, 10 (2007) 325-331.

50.

K. Zhu, M. R. Shirts, R. A. Friesner, and M. P. Jacobson.  “Multiscale Optimization of a Truncated Newton Minimization Algorithm and Applications to Proteins and Protein-Ligand Complexes”, Journal of Chemical Theory and Computation, 3 (2007) 640–648.  Online

49.

J. Srivastava, D. L. Barber, and M. P. Jacobson.  “Regulation of Cell Processes by pH” (invited article), Physiology, 22 (2007) 30–39.  Online

48.

D. J. Mandell, I. Chorny, E. S. Groban, S. Wong, E. Levine, C. S. Rapp, and M. P. Jacobson.  “The Strengths of Hydrogen Bonds Involving Phosphorylated Amino Acid Side Chains”, JACS, 129 (2007) 820–827.  Online

47.

Z. Xiang, P. J. Steinbach, M. P. Jacobson, R. A. Friesner, and B. Honig.  “Prediction of Side-Chain Conformations on Protein Surfaces”, Proteins, 66 (2007) 814–823.  Online  PMC2743384

46.

T. Rezai, J. E. Bock, M. Vong, C. Kalyanaraman, R. S. Lokey, and M. P. Jacobson.  “Conformational Flexibility, Internal Hydrogen Bonding, and Passive Membrane Permeability:  Successful In Silico Prediction of the Relative Permeabilities of Cyclic Peptides”, JACS, 128 (2006) 14073–14080.  Online

45.

N. Huang, C. Kalyanaraman, K. Bernacki, and M. P. Jacobson.  “Molecular Mechanics Methods for Predicting Protein-Ligand Binding” (invited feature article), Physical Chemistry Chemical Physics, 8 (2006) 5166–5177.  [PCCP “hot paper”; top downloaded papers in 2006.]  Online

44.

X. Li, M. P. Jacobson, K. Zhu, S. Zhao, and R. A. Friesner.  “Assignment of Polar States for Protein Amino Acid Residues Using an Interaction Cluster Decomposition Algorithm and its Application to High Resolution Protein Structure Modeling”, Proteins, 66 (2007) 824–837.  Online  Pubmed

43.

M. E. Glasner, N. Fayazmanesh, R. Chiang, A. Sakai, M. P. Jacobson, J. A. Gerlt, P. C. Babbitt.  “Evolution of Structure and Function in the o-Succinylbenzoate Synthase/N-Acylamino Acid Racemase Family of the Enolase Superfamily.”  Journal of Molecular Biology, 360 (2006) 228–250.  Online

42.

E. S. Groban, A. Narayanan, and M. P. Jacobson. “Conformational Changes in Protein Loops and Helices Induced by Post-Translational Phosphorylation”, PLOS Computational Biology, 2 (2006) 238–250.  Online  PMC1440919

41.

T. Rezai, B. Yu, G. L. Millhauser, M. P. Jacobson, and R. S. Lokey. “Testing the conformational hypothesis of passive membrane permeability using synthetic cyclic peptide diastereomers”, JACS, 128 (2006) 2510–2511.  Online

40.

V. Kenyon, I. Chorny, T. R. Holman, and M. P. Jacobson. “Novel human lipoxygenase inhibitors discovered using virtual screening with homology models”, Journal of Medicinal Chemistry, 49 (2006) 1356–1363.  Online

39.

W. Sherman, T. Day, M. P. Jacobson, R. A. Friesner, and R. Farid. “Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects”, Journal of Medicinal Chemistry, 49 (2006) 534–553.  [#3 most cited article in J Med Chem in 2006]  Online

38.

N. Huang, C. Kalyanaraman, J. J. Irwin, and M. P. Jacobson.  “Physics-Based Scoring of Protein-Ligand Complexes:  Enrichment of Known Inhibitors in Large-Scale Virtual Screening”, Journal of Chemical Information and Modeling, 46 (2006) 243–253.  Online

37.

Z. Yu, M. P. Jacobson, and R. A. Friesner.  “What role do surfaces play in GB models? A new generation of surface-generalized Born model based on a novel Gaussian surface for biomolecules”, Journal of Computational Chemistry, 27 (2006) 72–89.  Online  PMC2743414

36.

I. Chorny, K. A. Dill, and M. P. Jacobson. “Surfaces Affect Ion Pairing”, Journal of Physical Chemistry B, 109 (2005) 24056–24060.  Online

35.

K. Bernacki, C. Kalyanaraman, and M. P. Jacobson.  “Virtual ligand Screening against E. coli Dihydrofolate Reductase:  Improving Docking Enrichment Using Physics-Based Methods” (invited paper), Journal of Biomolecular Screening, 10 (2005) 675–681.  Online

34.

S. Wong, K. Bernacki, and M. P. Jacobson. “Competition Between Intramolecular Hydrogen Bonds and Solvation in Phosphorylated Peptides: Simulations with Implicit and Explicit Solvent”, Journal of Physical Chemistry B, 109 (2005) 5249–5258.  Online

33.

C. Kalyanaraman, K. Bernacki, and M. P. Jacobson. “Virtual screening against highly charged active sites: Identifying substrates of alpha-beta barrel enzymes”, Biochemistry, 44 (2005) 2059–2071.  [One of top 20 most accessed articles in Biochemistry in 2005.]  Online

32.

V. C. Ruddat, R. Mogul, I. Chorny, C. Chen, N. Perrin, S. Whitman, V. Kenyon, M. P. Jacobson, C. F. Bernasconi, and T. R. Holman. “Tryptophan 500 and Arginine 707 Define Product and Substrate Active Site Binding in Soybean Lipoxygenase-1”, Biochemistry, 43 (2004) 13063–13071.  Online

31.

Z. Yu, M. P. Jacobson, C. S. Rapp, and R. A. Friesner.  “First-Shell Solvation of Ion Pairs:  Correction of Systematic Errors in Implicit Solvent Models”.  Journal of Physical Chemistry B, 108 (2004) 6643–6654.  Online

30.

E. A. Coutsias, C. L. Seok, M. P. Jacobson, and K. A. Dill.  “A Kinematic View of Loop Closure”, Journal of Computational Chemistry, 25 (2004) 510–528.  Online

29.

V. Guallar, M. P. Jacobson, A. McDermott, and R. A. Friesner. “Computational Modeling of the Catalytic Reaction in Triose Phosphate Isomerase”, Journal of Molecular Biology, 337 (2004) 227–239.

28.

X. Li, M. P. Jacobson, and R. A. Friesner. “High Resolution Prediction of Protein Helix Positions and Orientations”, Proteins, 55 (2004) 368–382.  Online

27.

M. P. Jacobson, D. L. Pincus, C. S. Rapp, T. J. F. Day, B. Honig, D. E. Shaw, and R. A. Friesner. “A Hierarchical Approach to All-Atom Loop Prediction”, Proteins, 55 (2004) 351–367.  F1000  Pubmed

26.

M. Andrec, Y. Harano, M. P. Jacobson, R. A. Friesner, and R. M. Levy. “Complete Protein Structure Determination Using Backbone Residual Dipolar Couplings and Sidechain Rotamer Prediction”, Journal of Structural and Functional Genomics, 2 (2002) 103–111.

25.

M. P. Jacobson, G. A. Kaminski, R. A. Friesner, and C. S. Rapp.  “Force Field Validation Using Protein Side Chain Prediction”, Journal of Physical Chemistry B, 106 (2002) 11673–11680.  Online

24.

M. P. Jacobson, R. A. Friesner, Z. Xiang, and B. Honig. “On the Role of Crystal Packing in Determining Protein Side Chain Conformations”, Journal of Molecular Biology, 320 (2002) 597–608.  F1000

23.

M. L. Silva, M. P. Jacobson, Z. Duan, and R. W. Field. “Unexpected Simplicity in the S₁ → S₀ Dispersed Fluorescence Spectrum of ¹³C₂H₂“, Journal of Chemical Physics, 106 (2002) 7939–7947.

22.

M. S. Child, M. P. Jacobson, and C. D. Cooper. “Scaling Laws for Strongly Anharmonic Vibrational Matrix Elements”, Journal of Physical Chemistry A, 105 (2001) 10791–10799.

21.

M. L. Silva, M. P. Jacobson, Z. Duan, and R. W. Field. “Anomalous Simplicity of the A → X Dispersed Fluorescence Spectrum of ¹³C₂H₂“, Journal of Molecular Structure, 565–566 (2001) 87–91.

20.

K. Hoshina, A. Iwasaki, K. Yamanouchi, M. P. Jacobson, and R. W. Field. “High Resolution IR-UV Dispersed Fluorescence Spectrum of Acetylene: New Classes of Bright States”, Journal of Chemical Physics, 114 (2001) 7424–7442.

19.

M. P. Jacobson and M. S. Child. “Resonant Vibrational Dynamics at a Saddle Point: Scaling Rules for a Zeroth Order Pendulum Model”, Journal of Physical Chemistry A, 105 (2001) 2834–2841.

18.

C. Jung, H. S. Taylor, and M. P. Jacobson. “The Acetylene Bending Spectrum at ~10,000 cm^-1: Quantum Assignments in the Midst of Classical Chaos”, Journal of Physical Chemistry A, 105 (2001) 681–693.

17.

M. P. Jacobson and M. S. Child. “Spectroscopic Signatures of Bond-Breaking Internal Rotation. II. Quantum Monodromy and Coriolis Coupling in HCP”, Journal of Chemical Physics, 114 (2001) 262–275.

16.

M. P. Jacobson and M. S. Child. “Spectroscopic Signatures of Bond-Breaking Internal Rotation. I. Saddle Point Induced Polyad Breaking”, Journal of Chemical Physics, 114 (2001) 250–261.

15.

A. F. Ruckstuhl, M. P. Jacobson, R. W. Field, and J. A. Dodd.  “Baseline Subtraction using Local Robust Regression Estimation”, Journal of Quantitative Spectroscopy and Radiative Transfer, 68 (2001) 179–193.

14.

M. P. Jacobson and R. W. Field. “Expectation Values of Resonance Operators”, Chemical Physics Letters, 320 (2000) 553–560.

13.

M. P. Jacobson and R. W. Field.  “Acetylene at the Threshold of Isomerization” (Feature Article), Journal of Physical Chemistry A, 104 (2000) 3073–3086.

12.

D. B. Moss, Z.-C. Duan, M. P. Jacobson, J. P. O’Brien, and R. W. Field. “Observation of Coriolis Coupling Between ν₂+4ν₄ and 7ν₄ in Acetylene X¹Σ_g+ by Stimulated Emission Pumping”, Journal of Molecular Spectroscopy, 199 (2000) 265–274.

11.

M. P. Jacobson, S. L. Coy, R. W. Field, S. J. Lipson, R. B. Lockwood, P. S. Armstrong, D. L. Vititoe, and W. A. M. Blumberg, “Pattern Recognition Analysis of CO Atmospheric Simulation Experiments”, Journal of Physical Chemistry A, 104 (2000) 249–257. [Winner of the Air Force Research Laboratory, Space Vehicles Directorate “Team Publication of the Year Award” for the year 2000.]

10.

M. P. Jacobson, C. Jung, H. S. Taylor, and R. W. Field, “State-by-State Assignment of the Bending Spectrum of Acetylene at 15000 cm^-1: A Case Study of Quantum-Classical Correspondence”, Journal of Chemical Physics, 111 (1999) 600–618.

9.

E. R. Jamieson, M. P. Jacobson, C. S. Chow, C. M. Barnes, and S. J. Lippard. “Fluorescence Resonance Energy Transfer Study of the Interaction of HMG1 Domain B with Cisplatin-Modified DNA”, Journal of Biological Chemistry, 274 (1999) 12346–12354.

8.

M. P. Jacobson, R. J. Silbey, and R. W. Field. “Local Mode Behavior in the Acetylene Bending System”, Journal of Chemical Physics, 110 (1999) 845–859.

7.

M. P. Jacobson, J. P. O’Brien, and R. W. Field.  “Anomalously Slow Intramolecular Vibrational Redistribution in the Acetylene X State Above 10,000 cm^-1 of Internal Energy”, Journal of Chemical Physics, 109 (1998) 3831–3840.

6.

M. P. Jacobson, J. P. O’Brien, R. J. Silbey, and R. W. Field. “Pure Bending Dynamics in the Acetylene X State up to 15,000 cm^-1 of Internal Energy”, Journal of Chemical Physics, 109 (1998) 121–133.

5.

J. P. O’Brien, M. P. Jacobson, J. J. Sokol, S. L. Coy, and R. W. Field.  “Numerical Pattern Recognition in Acetylene Dispersed Fluorescence Spectra”, Journal of Chemical Physics, 108 (1998) 7100–7113.

4.

S. L. Coy, M. P. Jacobson, and R. W. Field. “Identifying Patterns in Multicomponent Signals by Extended Cross Correlation”, Journal of Chemical Physics, 107 (1997) 8357–8369.