| P50 | author | Benoît Roux | Q4890170 |
| | Alex MacKerell | Q57907659 |
| P2093 | author name string | Lei Huang | |
| | Chetan Rupakheti | |
| | Eliot Boulanger | |
| P2860 | cites work | Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field | Q40292288 |
| | CHARMM36m: an improved force field for folded and intrinsically disordered proteins | Q40299880 |
| | Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges. | Q42184293 |
| | Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing. | Q42199119 |
| | Correction to Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association | Q42545304 |
| | Improved treatment of the protein backbone in empirical force fields. | Q44735024 |
| | Accuracy of free energies of hydration using CM1 and CM3 atomic charges | Q44927750 |
| | Optimizing solute-water van der Waals interactions to reproduce solvation free energies. | Q46006756 |
| | Approaches for calculating solvation free energies and enthalpies demonstrated with an update of the FreeSolv database | Q46105073 |
| | Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent. | Q46136993 |
| | Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory | Q46374524 |
| | First-principles many-body force fields from the gas phase to liquid: a "universal" approach | Q47787439 |
| | Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States | Q56873339 |
| | Predictions of the properties of water from first principles | Q79856519 |
| | CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields | Q24632987 |
| | CHARMM: the biomolecular simulation program | Q24658108 |
| | All-atom empirical potential for molecular modeling and dynamics studies of proteins | Q27860468 |
| | Scalable molecular dynamics with NAMD | Q27860718 |
| | FreeSolv: a database of experimental and calculated hydration free energies, with input files | Q28655211 |
| | An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications | Q28834286 |
| | Development and testing of a general amber force field | Q29547642 |
| | Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types | Q29616710 |
| | Automatic atom type and bond type perception in molecular mechanical calculations | Q29616744 |
| | A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6 | Q29617517 |
| | Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation | Q29617869 |
| | Alchemical free energy methods for drug discovery: progress and challenges | Q30427576 |
| | Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field | Q30494073 |
| | Current status of the AMOEBA polarizable force field | Q30495924 |
| | Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptides | Q31033889 |
| | Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD. | Q33763745 |
| | Empirical force fields for biological macromolecules: overview and issues. | Q34334583 |
| | Balanced Protein-Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association | Q34503099 |
| | Molecular dynamics simulations of biomolecules | Q34799927 |
| | Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics | Q35169470 |
| | Accurate and efficient corrections for missing dispersion interactions in molecular simulations | Q36975952 |
| | Calculating the sensitivity and robustness of binding free energy calculations to force field parameters | Q37149321 |
| | Advances in free-energy-based simulations of protein folding and ligand binding. | Q38698407 |
| | Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory | Q38806091 |
| | Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions | Q38829091 |
| | Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations | Q39901298 |
| | Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model | Q40272426 |
| P433 | issue | 6 | |
| P304 | page(s) | 3121-3131 | |
| P577 | publication date | 2018-05-07 | |
| P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
| P1476 | title | Optimized Lennard-Jones Parameters for Drug-Like Small Molecules | |
| P478 | volume | 14 | |