| 1 | Leveraging the Thermodynamics of Protein Conformations in Drug Discovery | 4.5 | 1 | Citations (PDF) |
| 2 | Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands | 4.5 | 5 | Citations (PDF) |
| 3 | Predicting Resistance to Small Molecule Kinase Inhibitors | 4.5 | 4 | Citations (PDF) |
| 4 | A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study | 13.7 | 22 | Citations (PDF) |
| 5 | Robust Prediction of Relative Binding Energies for Protein–Protein Complex Mutations Using Free Energy Perturbation Calculations | 4.1 | 19 | Citations (PDF) |
| 6 | A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein–Ligand Binding | 5.1 | 6 | Citations (PDF) |
| 7 | Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations | 4.5 | 101 | Citations (PDF) |
| 8 | Quantitatively Accounting for Protein Reorganization in Computer-Aided Drug Design | 5.1 | 18 | Citations (PDF) |
| 9 | Dynamic extracellular vestibule of human SERT: Unveiling druggable potential with high-affinity allosteric inhibitors | 7.5 | 13 | Citations (PDF) |
| 10 | The maximal and current accuracy of rigorous protein-ligand binding free energy calculations | 5.5 | 145 | Citations (PDF) |
| 11 | Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding? | 5.1 | 7 | Citations (PDF) |
| 12 | Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions | 5.6 | 11 | Citations (PDF) |
| 13 | Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding? | 5.1 | 15 | Citations (PDF) |
| 14 | The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions | 4.5 | 12 | Citations (PDF) |
| 15 | Reliable and Accurate Prediction of Single-Residue p
K
a
Values through Free Energy Perturbation Calculations | 5.1 | 25 | Citations (PDF) |
| 16 | Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series | 4.5 | 23 | Citations (PDF) |
| 17 | OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space | 5.1 | 1,815 | Citations (PDF) |
| 18 | General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes | 5.1 | 33 | Citations (PDF) |
| 19 | Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo | 5.1 | 88 | Citations (PDF) |
| 20 | Is Structure-Based Drug Design Ready for Selectivity Optimization? | 4.5 | 39 | Citations (PDF) |
| 21 | Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials | 5.1 | 11 | Citations (PDF) |
| 22 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis | 4.5 | 21 | Citations (PDF) |
| 23 | Improving the Accuracy of Protein Thermostability Predictions for Single Point Mutations | 2.2 | 64 | Citations (PDF) |
| 24 | Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics | 4.5 | 36 | Citations (PDF) |
| 25 | Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein Interfaces | 4.1 | 95 | Citations (PDF) |
| 26 | OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules | 5.1 | 1,145 | Citations (PDF) |
| 27 | Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States | 5.1 | 56 | Citations (PDF) |
| 28 | Modeling the value of predictive affinity scoring in preclinical drug discovery | 6.4 | 18 | Citations (PDF) |
| 29 | Accurate Calculation of Relative Binding Free Energies between Ligands with Different Net Charges | 5.1 | 104 | Citations (PDF) |
| 30 | Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations | 4.4 | 90 | Citations (PDF) |
| 31 | Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates | 4.2 | 14 | Citations (PDF) |
| 32 | Efficient sampling of puckering states of monosaccharides through replica exchange with solute tempering and bond softening | 2.8 | 15 | Citations (PDF) |
| 33 | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors | 5.6 | 128 | Citations (PDF) |
| 34 | Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1 | 4.1 | 101 | Citations (PDF) |
| 35 | Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability—Large-Scale Validation of MD-Based Relative Free Energy Calculations | 4.1 | 109 | Citations (PDF) |
| 36 | Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets | 5.1 | 51 | Citations (PDF) |
| 37 | Advancing Drug Discovery through Enhanced Free Energy Calculations | 17.0 | 326 | Citations (PDF) |
| 38 | Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery | 5.1 | 130 | Citations (PDF) |
| 39 | A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations | 2.9 | 103 | Citations (PDF) |
| 40 | Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation | 4.2 | 133 | Citations (PDF) |
| 41 | Sensitivity in Binding Free Energies Due to Protein Reorganization | 5.1 | 74 | Citations (PDF) |
| 42 | OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins | 5.1 | 3,006 | Citations (PDF) |
| 43 | How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations | 5.1 | 70 | Citations (PDF) |
| 44 | 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 | 15.0 | 1,233 | Citations (PDF) |
| 45 | The role of basic residues in the adsorption of blood proteins onto the graphene surface | 3.4 | 100 | Citations (PDF) |
| 46 | Is Ring Breaking Feasible in Relative Binding Free Energy Calculations? | 4.5 | 49 | Citations (PDF) |
| 47 | Accurate Binding Free Energy Predictions in Fragment Optimization | 4.5 | 142 | Citations (PDF) |
| 48 | Docking and Free Energy Perturbation Studies of Ligand Binding in the Kappa Opioid Receptor | 2.7 | 28 | Citations (PDF) |
| 49 | Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors | 5.1 | 202 | Citations (PDF) |
| 50 | On achieving high accuracy and reliability in the calculation of relative protein–ligand binding affinities | 7.5 | 232 | Citations (PDF) |
| 51 | Replica Exchange with Solute Scaling: A More Efficient Version of Replica Exchange with Solute Tempering (REST2) | 2.7 | 778 | Citations (PDF) |
| 52 | Ligand binding to protein-binding pockets with wet and dry regions | 7.5 | 210 | Citations (PDF) |
| 53 | Competition of Electrostatic and Hydrophobic Interactions between Small Hydrophobes and Model Enclosures | 2.7 | 42 | Citations (PDF) |
| 54 | A Displaced-Solvent Functional Analysis of Model Hydrophobic Enclosures | 5.1 | 36 | Citations (PDF) |
| 55 | Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models | 3.0 | 31 | Citations (PDF) |
| 56 | Thermodynamic Properties of Liquid Water: An Application of a Nonparametric Approach to Computing the Entropy of a Neat Fluid | 5.1 | 50 | Citations (PDF) |
| 57 | Toward Automated Physics-Based Absolute Drug Residence Time Predictions | 4.5 | 8 | Citations (PDF) |
