| Year |
Citation |
Score |
| 2023 |
Hong RS, Rojas AV, Bhardwaj RM, Wang L, Mattei A, Abraham NS, Cusack KP, Pierce MO, Mondal S, Mehio N, Bordawekar S, Kym PR, Abel R, Sheikh AY. Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions. Journal of Medicinal Chemistry. 66: 15883-15893. PMID 38016916 DOI: 10.1021/acs.jmedchem.3c01339 |
0.317 |
|
| 2023 |
Ross GA, Lu C, Scarabelli G, Albanese SK, Houang E, Abel R, Harder ED, Wang L. The maximal and current accuracy of rigorous protein-ligand binding free energy calculations. Communications Chemistry. 6: 222. PMID 37838760 DOI: 10.1038/s42004-023-01019-9 |
0.469 |
|
| 2023 |
de Oliveira C, Leswing K, Feng S, Kanters R, Abel R, Bhat S. FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning. Journal of Chemical Information and Modeling. PMID 37594480 DOI: 10.1021/acs.jcim.3c00681 |
0.31 |
|
| 2023 |
Fajer M, Borrelli K, Abel R, Wang L. Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design. Journal of Chemical Theory and Computation. PMID 37219932 DOI: 10.1021/acs.jctc.3c00009 |
0.42 |
|
| 2023 |
Chen W, Cui D, Jerome SV, Michino M, Lenselink EB, Huggins DJ, Beautrait A, Vendome J, Abel R, Friesner RA, Wang L. Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations. Journal of Chemical Information and Modeling. PMID 37167486 DOI: 10.1021/acs.jcim.3c00013 |
0.817 |
|
| 2022 |
Xu T, Zhu K, Beautrait A, Vendome J, Borrelli KW, Abel R, Friesner RA, Miller EB. Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models. Journal of Chemical Theory and Computation. PMID 35972903 DOI: 10.1021/acs.jctc.2c00371 |
0.683 |
|
| 2022 |
Dajnowicz S, Agarwal G, Stevenson JM, Jacobson LD, Ramezanghorbani F, Leswing K, Friesner RA, Halls MD, Abel R. High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations. The Journal of Physical Chemistry. B. PMID 35972463 DOI: 10.1021/acs.jpcb.2c03746 |
0.453 |
|
| 2022 |
Bos PH, Houang EM, Ranalli F, Leffler AE, Boyles NA, Eyrich VA, Luria Y, Katz D, Tang H, Abel R, Bhat S. AutoDesigner, a Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors. Journal of Chemical Information and Modeling. 62: 1905-1915. PMID 35417149 DOI: 10.1021/acs.jcim.2c00072 |
0.76 |
|
| 2022 |
Tresadern G, Tatikola K, Cabrera J, Wang L, Abel R, van Vlijmen H, Geys H. The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. Journal of Chemical Information and Modeling. PMID 35061383 DOI: 10.1021/acs.jcim.1c01214 |
0.389 |
|
| 2021 |
Yang Y, Yao K, Repasky MP, Leswing K, Abel R, Shoichet BK, Jerome SV. Efficient Exploration of Chemical Space with Docking and Deep Learning. Journal of Chemical Theory and Computation. PMID 34592101 DOI: 10.1021/acs.jctc.1c00810 |
0.74 |
|
| 2021 |
Lu C, Wu C, Ghoreishi D, Chen W, Wang L, Damm W, Ross GA, Dahlgren MK, Russell E, Von Bargen CD, Abel R, Friesner RA, Harder ED. OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space. Journal of Chemical Theory and Computation. PMID 34096718 DOI: 10.1021/acs.jctc.1c00302 |
0.541 |
|
| 2021 |
Miller EB, Murphy RB, Sindhikara D, Borrelli KW, Grisewood MJ, Ranalli F, Dixon SL, Jerome S, Boyles NA, Day T, Ghanakota P, Mondal S, Rafi SB, Troast DM, Abel R, et al. Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding. Journal of Chemical Theory and Computation. PMID 33779166 DOI: 10.1021/acs.jctc.1c00136 |
0.812 |
|
| 2021 |
Yu HS, Modugula K, Ichihara O, Kramschuster K, Keng S, Abel R, Wang L. General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes. Journal of Chemical Theory and Computation. 17: 450-462. PMID 33372778 DOI: 10.1021/acs.jctc.0c01004 |
0.38 |
|
| 2020 |
Ross GA, Russell E, Deng Y, Lu C, Harder ED, Abel R, Wang L. Enhancing water sampling in free energy calculations with grand canonical Monte Carlo. Journal of Chemical Theory and Computation. PMID 32955877 DOI: 10.1021/Acs.Jctc.0C00660 |
0.529 |
|
| 2020 |
Dajnowicz S, Ghoreishi D, Modugula K, Damm W, Harder ED, Abel R, Wang L, Yu HS. Advancing Free Energy Calculations of Metalloenzyme in Drug Discovery via Implementation of LFMM Potentials. Journal of Chemical Theory and Computation. PMID 32910652 DOI: 10.1021/Acs.Jctc.0C00615 |
0.491 |
|
| 2020 |
Ghanakota P, Bos PH, Konze K, Staker J, Marques G, Marshall K, Leswing K, Abel R, Bhat S. Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large Scale Chemical Exploration and Optimization. Journal of Chemical Information and Modeling. PMID 32484669 DOI: 10.1021/Acs.Jcim.0C00120 |
0.39 |
|
| 2019 |
de Oliveira C, Yu HS, Chen W, Abel R, Wang L. Correction to "Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States". Journal of Chemical Theory and Computation. PMID 31550159 DOI: 10.1021/acs.jctc.9b00841 |
0.329 |
|
| 2019 |
Yu HS, Gao C, Lupyan D, Wu Y, Kimura T, Wu C, Jacobson L, Harder ED, Abel R, Wang L. Towards Atomistic Modelling of Irreversible Covalent Inhibitor Binding Kinetics. Journal of Chemical Information and Modeling. PMID 31425654 DOI: 10.1021/Acs.Jcim.9B00268 |
0.45 |
|
| 2019 |
Konze KD, Bos PH, Dahlgren MK, Leswing K, Tubert-Brohman I, Bortolato A, Robbason B, Abel R, Bhat S. Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors. Journal of Chemical Information and Modeling. PMID 31404495 DOI: 10.1021/Acs.Jcim.9B00367 |
0.381 |
|
| 2019 |
Wang L, Chambers J, Abel R. Protein-Ligand Binding Free Energy Calculations with FEP. Methods in Molecular Biology (Clifton, N.J.). 2022: 201-232. PMID 31396905 DOI: 10.1007/978-1-4939-9608-7_9 |
0.559 |
|
| 2019 |
Wang S, Mondal S, Zhao C, Berishaj M, Ghanakota P, Batlevi CL, Dogan A, Seshan VE, Abel R, Green MR, Younes A, Wendel HG. Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity. Jci Insight. 4. PMID 31217352 DOI: 10.1172/Jci.Insight.127566 |
0.306 |
|
| 2019 |
Moraca F, Negri A, de Oliveira C, Abel R. Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's). Journal of Chemical Information and Modeling. PMID 31144815 DOI: 10.1021/Acs.Jcim.9B00106 |
0.432 |
|
| 2019 |
Clark AJ, Negron C, Hauser K, Sun M, Wang L, Abel R, Friesner RA. Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein-Protein Interfaces. Journal of Molecular Biology. PMID 30776430 DOI: 10.1016/J.Jmb.2019.02.003 |
0.792 |
|
| 2019 |
Roos K, Wu C, Damm W, Reboul M, Stevenson JM, Lu C, Dahlgren MK, Mondal S, Chen W, Wang L, Abel R, Friesner RA, Harder ED. OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules. Journal of Chemical Theory and Computation. PMID 30768902 DOI: 10.1021/Acs.Jctc.8B01026 |
0.605 |
|
| 2019 |
Staker J, Marshall K, Abel R, McQuaw CM. Molecular Structure Extraction From Documents Using Deep Learning. Journal of Chemical Information and Modeling. PMID 30758950 DOI: 10.1021/Acs.Jcim.8B00669 |
0.322 |
|
| 2018 |
de Oliveira C, Yu HS, Chen W, Abel R, Wang L. A Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States. Journal of Chemical Theory and Computation. PMID 30537823 DOI: 10.1021/Acs.Jctc.8B00826 |
0.538 |
|
| 2018 |
Chen W, Deng Y, Russell E, Wu Y, Abel R, Wang L. Accurate calculation of relative binding free energies between ligands with different net charges. Journal of Chemical Theory and Computation. PMID 30375870 DOI: 10.1021/Acs.Jctc.8B00825 |
0.49 |
|
| 2018 |
Abel R, Manas ES, Friesner RA, Farid RS, Wang L. Modeling the value of predictive affinity scoring in preclinical drug discovery. Current Opinion in Structural Biology. 52: 103-110. PMID 30321805 DOI: 10.1016/J.Sbi.2018.09.002 |
0.571 |
|
| 2018 |
He P, Zhang BW, Arasteh S, Wang L, Abel R, Levy RM. Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates. The Journal of Physical Chemistry Letters. PMID 30024165 DOI: 10.1021/Acs.Jpclett.8B01851 |
0.36 |
|
| 2017 |
Yu HS, Deng Y, Wu Y, Sindhikara D, Rask AR, Kimura T, Abel R, Wang L. Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets. Journal of Chemical Theory and Computation. PMID 29120625 DOI: 10.1021/Acs.Jctc.7B00885 |
0.541 |
|
| 2017 |
Abel R, Wang L, Harder ED, Berne BJ, Friesner RA. Advancing Drug Discovery through Enhanced Free Energy Calculations. Accounts of Chemical Research. PMID 28677954 DOI: 10.1021/Acs.Accounts.7B00083 |
0.649 |
|
| 2017 |
Abel R, Wang L, Mobley DL, Friesner RA. A Critical Review of Validation, Blind Testing, and Real-World Use of Alchemical Protein-Ligand Binding Free Energy Calculations. Current Topics in Medicinal Chemistry. PMID 28413950 DOI: 10.2174/1568026617666170414142131 |
0.668 |
|
| 2017 |
Kuhn B, Tichý M, Wang L, Robinson S, Martin RE, Kuglstatter A, Benz J, Giroud M, Schirmeister T, Abel R, Diederich F, Hert J. Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors. Journal of Medicinal Chemistry. PMID 28287264 DOI: 10.1021/Acs.Jmedchem.6B01881 |
0.433 |
|
| 2017 |
Steinbrecher T, Abel R, Clark A, Friesner R. Perspective: Free energy perturbation calculations of the thermodynamics of protein side chain mutations. Journal of Molecular Biology. PMID 28279701 DOI: 10.1016/J.Jmb.2017.03.002 |
0.618 |
|
| 2017 |
Abel R, Bhat S. Free Energy Calculation Guided Virtual Screening of Synthetically Feasible Ligand R-Group and Scaffold Modifications: An Emerging Paradigm for Lead Optimization Annual Reports in Medicinal Chemistry. 50: 237-262. DOI: 10.1016/Bs.Armc.2017.08.007 |
0.469 |
|
| 2016 |
Lenselink EB, Louvel J, Forti AF, van Veldhoven JPD, de Vries H, Mulder-Krieger T, McRobb FM, Negri A, Goose J, Abel R, van Vlijmen HWT, Wang L, Harder E, Sherman W, IJzerman AP, et al. Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation. Acs Omega. 1: 293-304. PMID 30023478 DOI: 10.1021/acsomega.6b00086 |
0.47 |
|
| 2016 |
Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, ... ... Abel R, et al. 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015. Journal of Cheminformatics. 8: 18. PMID 29270804 DOI: 10.1186/S13321-016-0119-5 |
0.421 |
|
| 2016 |
Steinbrecher T, Zhu C, Wang L, Abel R, Negron C, Pearlman D, Feyfant E, Duan J, Sherman W. Predicting the Effect of Amino Acid Single Point Mutations on Protein Stability - Large Scale Validation of MD-based Relative Free Energy Calculations. Journal of Molecular Biology. PMID 27964946 DOI: 10.1016/J.Jmb.2016.12.007 |
0.485 |
|
| 2016 |
Wang L, Deng Y, Wu Y, Kim B, LeBard DN, Wandschneider D, Beachy M, Friesner RA, Abel R. Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery. Journal of Chemical Theory and Computation. PMID 27933808 DOI: 10.1021/Acs.Jctc.6B00991 |
0.746 |
|
| 2016 |
Clark AJ, Gindin T, Zhang B, Wang L, Abel R, Murret CS, Xu F, Bao A, Lu NJ, Zhou T, Kwong PD, Shapiro L, Honig B, Friesner RA. Free Energy Perturbation Calculation of Relative Binding Free energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1. Journal of Molecular Biology. PMID 27908641 DOI: 10.1016/J.Jmb.2016.11.021 |
0.6 |
|
| 2016 |
Abel R, Mondal S, Masse C, Greenwood J, Harriman G, Ashwell MA, Bhat S, Wester R, Frye L, Kapeller R, Friesner RA. Accelerating drug discovery through tight integration of expert molecular design and predictive scoring. Current Opinion in Structural Biology. 43: 38-44. PMID 27816785 DOI: 10.1016/J.Sbi.2016.10.007 |
0.59 |
|
| 2016 |
Lim NM, Wang L, Abel R, Mobley DL. Sensitivity in binding free energies due to protein reorganization. Journal of Chemical Theory and Computation. PMID 27462935 DOI: 10.1021/Acs.Jctc.6B00532 |
0.518 |
|
| 2016 |
Clark AJ, Tiwary P, Borrelli K, Feng S, Miller EB, Abel R, Friesner RA, Berne BJ. Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations. Journal of Chemical Theory and Computation. PMID 27145262 DOI: 10.1021/Acs.Jctc.6B00201 |
0.677 |
|
| 2016 |
Murphy RB, Repasky MP, Greenwood JR, Tubert-Brohman I, Jerome S, Annabhimoju R, Boyles NA, Schmitz CD, Abel R, Farid R, Friesner RA. WScore: A flexible and accurate treatment of explicit water molecules in ligand-receptor docking. Journal of Medicinal Chemistry. PMID 27054459 DOI: 10.1021/Acs.Jmedchem.6B00131 |
0.801 |
|
| 2016 |
Mobley DL, Abel R, Wang L, Lim N. Examining how protein sampling impacts the convergence of relative binding free energy calculations F1000research. 5. DOI: 10.7490/F1000Research.1111982.1 |
0.438 |
|
| 2015 |
Harder E, Damm W, Maple J, Wu C, Reboul M, Xiang JY, Wang L, Lupyan D, Dahlgren MK, Knight JL, Kaus JW, Cerutti D, Krilov G, Jorgensen WL, Abel R, et al. OPLS3: a force field providing broad coverage of drug-like small molecules and proteins. Journal of Chemical Theory and Computation. PMID 26584231 DOI: 10.1021/Acs.Jctc.5B00864 |
0.607 |
|
| 2015 |
Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W. Accurate Binding Free Energy Predictions in Fragment Optimization. Journal of Chemical Information and Modeling. PMID 26457994 DOI: 10.1021/Acs.Jcim.5B00538 |
0.674 |
|
| 2015 |
Kaus JW, Harder E, Lin T, Abel R, McCammon JA, Wang L. How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations. Journal of Chemical Theory and Computation. 11: 2670-9. PMID 26085821 DOI: 10.1021/Acs.Jctc.5B00214 |
0.516 |
|
| 2015 |
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, ... ... Abel R, et al. Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. Journal of the American Chemical Society. 137: 2695-703. PMID 25625324 DOI: 10.1021/Ja512751Q |
0.739 |
|
| 2015 |
Stafford KA, Trbovic N, Butterwick JA, Abel R, Friesner RA, Palmer AG. Conformational preferences underlying reduced activity of a thermophilic ribonuclease H. Journal of Molecular Biology. 427: 853-66. PMID 25550198 DOI: 10.1016/J.Jmb.2014.11.023 |
0.533 |
|
| 2015 |
Goldfeld DA, Murphy R, Kim B, Wang L, Beuming T, Abel R, Friesner RA. Docking and free energy perturbation studies of ligand binding in the kappa opioid receptor. The Journal of Physical Chemistry. B. 119: 824-35. PMID 25395044 DOI: 10.1021/Jp5053612 |
0.792 |
|
| 2014 |
Knight JL, Krilov G, Borrelli KW, Williams J, Gunn JR, Clowes A, Cheng L, Friesner RA, Abel R. Leveraging Data Fusion Strategies in Multireceptor Lead Optimization MM/GBSA End-Point Methods. Journal of Chemical Theory and Computation. 10: 3207-20. PMID 26588291 DOI: 10.1021/Ct500189S |
0.588 |
|
| 2014 |
Zhu K, Borrelli KW, Greenwood JR, Day T, Abel R, Farid RS, Harder E. Docking covalent inhibitors: a parameter free approach to pose prediction and scoring. Journal of Chemical Information and Modeling. 54: 1932-40. PMID 24916536 DOI: 10.1021/Ci500118S |
0.472 |
|
| 2014 |
Knight JL, Krilov G, Borrelli KW, Williams J, Gunn JR, Clowes A, Cheng L, Friesner RA, Abel R. Leveraging data fusion strategies in multireceptor lead optimization MM/GBSA end-point methods Journal of Chemical Theory and Computation. 10: 3207-3220. DOI: 10.1021/ct500189s |
0.404 |
|
| 2013 |
Wang L, Deng Y, Knight JL, Wu Y, Kim B, Sherman W, Shelley JC, Lin T, Abel R. Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors. Journal of Chemical Theory and Computation. 9: 1282-93. PMID 26588769 DOI: 10.1021/Ct300911A |
0.667 |
|
| 2013 |
Liu S, Wu Y, Lin T, Abel R, Redmann JP, Summa CM, Jaber VR, Lim NM, Mobley DL. Lead optimization mapper: automating free energy calculations for lead optimization. Journal of Computer-Aided Molecular Design. 27: 755-70. PMID 24072356 DOI: 10.1007/S10822-013-9678-Y |
0.439 |
|
| 2013 |
Friesner RA, Abel R, Goldfeld DA, Miller EB, Murrett CS. Computational methods for high resolution prediction and refinement of protein structures. Current Opinion in Structural Biology. 23: 177-84. PMID 23688933 DOI: 10.1016/J.Sbi.2013.01.010 |
0.772 |
|
| 2013 |
Pearlstein RA, Sherman W, Abel R. Contributions of water transfer energy to protein-ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors. Proteins. 81: 1509-26. PMID 23468227 DOI: 10.1002/Prot.24276 |
0.494 |
|
| 2012 |
Beuming T, Che Y, Abel R, Kim B, Shanmugasundaram V, Sherman W. Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization. Proteins. 80: 871-83. PMID 22223256 DOI: 10.1002/Prot.23244 |
0.598 |
|
| 2011 |
Li J, Abel R, Zhu K, Cao Y, Zhao S, Friesner RA. The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling. Proteins. 79: 2794-812. PMID 21905107 DOI: 10.1002/Prot.23106 |
0.726 |
|
| 2011 |
Abel R, Salam NK, Shelley J, Farid R, Friesner RA, Sherman W. Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases. Chemmedchem. 6: 1049-66. PMID 21506273 DOI: 10.1002/Cmdc.201000533 |
0.623 |
|
| 2010 |
Abel R, Wang L, Friesner RA, Berne BJ. A displaced-solvent functional analysis of model hydrophobic enclosures. Journal of Chemical Theory and Computation. 6: 2924-2934. PMID 21135914 DOI: 10.1021/Ct100215C |
0.65 |
|
| 2010 |
Pearlstein RA, Hu QY, Zhou J, Yowe D, Levell J, Dale B, Kaushik VK, Daniels D, Hanrahan S, Sherman W, Abel R. New hypotheses about the structure-function of proprotein convertase subtilisin/kexin type 9: analysis of the epidermal growth factor-like repeat A docking site using WaterMap. Proteins. 78: 2571-86. PMID 20589640 DOI: 10.1002/Prot.22767 |
0.366 |
|
| 2010 |
Young T, Hua L, Huang X, Abel R, Friesner R, Berne BJ. Dewetting transitions in protein cavities. Proteins. 78: 1856-69. PMID 20225258 DOI: 10.1002/Prot.22699 |
0.601 |
|
| 2009 |
Wang L, Abel R, Friesner RA, Berne BJ. Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid. Journal of Chemical Theory and Computation. 5: 1462-1473. PMID 19851475 DOI: 10.1021/Ct900078K |
0.519 |
|
| 2009 |
Trbovic N, Cho JH, Abel R, Friesner RA, Rance M, Palmer AG. Protein side-chain dynamics and residual conformational entropy. Journal of the American Chemical Society. 131: 615-22. PMID 19105660 DOI: 10.1021/Ja806475K |
0.513 |
|
| 2008 |
Abel R, Young T, Farid R, Berne BJ, Friesner RA. Role of the active-site solvent in the thermodynamics of factor Xa ligand binding. Journal of the American Chemical Society. 130: 2817-31. PMID 18266362 DOI: 10.1021/Ja0771033 |
0.645 |
|
| 2007 |
Young T, Abel R, Kim B, Berne BJ, Friesner RA. Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding. Proceedings of the National Academy of Sciences of the United States of America. 104: 808-13. PMID 17204562 DOI: 10.1073/Pnas.0610202104 |
0.702 |
|
| 2006 |
Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, Simmerling C. Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins. 65: 712-25. PMID 16981200 DOI: 10.1002/Prot.21123 |
0.361 |
|
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