| scholarly article | Q13442814 |
| P50 | author | J. Andrew McCammon | Q6104601 |
| P2093 | author name string | Yi Wang | |
| Riccardo Baron | |||
| Morgan Lawrenz | |||
| P2860 | cites work | Influenza neuraminidase inhibitors: structure-based design of a novel inhibitor series | Q44282285 |
| Standard free energy of releasing a localized water molecule from the binding pockets of proteins: double-decoupling method. | Q45962822 | ||
| Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design. | Q45988981 | ||
| Good practices in free-energy calculations | Q46484190 | ||
| Large-amplitude nonlinear motions in proteins | Q74514543 | ||
| Water properties inside nanoscopic hydrophobic pocket studied by computer simulations | Q79248595 | ||
| A Note on the Standard State's Binding Free Energy | Q86821361 | ||
| Computational Analysis of the Mechanism and Thermodynamics of Inhibition of Phosphodiesterase 5A by Synthetic Ligands | Q86840750 | ||
| Water in cavity-ligand recognition | Q24618521 | ||
| Predicting absolute ligand binding free energies to a simple model site | Q24683618 | ||
| Molecular dynamics simulations suggest that electrostatic funnel directs binding of Tamiflu to influenza N1 neuraminidases | Q27334466 | ||
| Predicting Ligand Binding Affinity with Alchemical Free Energy Methods in a Polar Model Binding Site | Q27657572 | ||
| VMD: visual molecular dynamics | Q27860554 | ||
| Scalable molecular dynamics with NAMD | Q27860718 | ||
| GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation | Q27860944 | ||
| Comparison of multiple Amber force fields and development of improved protein backbone parameters | Q27861040 | ||
| Identification of triazinoindol-benzimidazolones as nanomolar inhibitors of the Mycobacterium tuberculosis enzyme TDP-6-deoxy-d-xylo-4-hexopyranosid-4-ulose 3,5-epimerase (RmlC) | Q28486998 | ||
| Development and testing of a general amber force field | Q29547642 | ||
| Essential dynamics of proteins | Q29616843 | ||
| The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design. | Q30356303 | ||
| In vitro characterization of A-315675, a highly potent inhibitor of A and B strain influenza virus neuraminidases and influenza virus replication | Q30453074 | ||
| The statistical-thermodynamic basis for computation of binding affinities: a critical review | Q33915676 | ||
| How Can Hydrophobic Association Be Enthalpy Driven? | Q34124905 | ||
| The many roles of computation in drug discovery | Q34307063 | ||
| Molecular binding: Under water's influence | Q36277660 | ||
| Calculation of protein-ligand binding affinities. | Q36698596 | ||
| Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir | Q37159181 | ||
| Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
| Direct calculation of the binding free energies of FKBP ligands | Q39131231 | ||
| Dewetting transitions in protein cavities | Q40270287 | ||
| Dynamics, hydration, and motional averaging of a loop-gated artificial protein cavity: the W191G mutant of cytochrome c peroxidase in water as revealed by molecular dynamics simulations | Q42629821 | ||
| Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy | Q42734341 | ||
| P433 | issue | 7 | |
| P304 | page(s) | 2224-2232 | |
| P577 | publication date | 2011-06-01 | |
| P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
| P1476 | title | Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies | |
| P478 | volume | 7 |
| Q30406979 | CrystalDock: a novel approach to fragment-based drug design |
| Q42377188 | Molecular Mechanisms of the Binding and Specificity of Streptococcus Pneumoniae Sortase C Enzymes for Pilin Subunits |
| Q36523088 | On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations. |
| Q28483033 | Quantitative predictions of binding free energy changes in drug-resistant influenza neuraminidase |
| Q33961846 | Thermodynamic integration to predict host-guest binding affinities |
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