scholarly article | Q13442814 |
P50 | author | Alex MacKerell | Q57907659 |
P2093 | author name string | E Prabhu Raman | |
P2860 | cites work | Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods | Q23923380 |
The Protein Data Bank | Q24515306 | ||
Water in cavity-ligand recognition | Q24618521 | ||
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields | Q24632987 | ||
Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa | Q27627425 | ||
Structural basis for p38alpha MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity | Q27641774 | ||
Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase | Q27675123 | ||
All-atom empirical potential for molecular modeling and dynamics studies of proteins | Q27860468 | ||
VMD: visual molecular dynamics | Q27860554 | ||
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation | Q27860944 | ||
Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril | Q28387381 | ||
Efficient calculation of molecular configurational entropies using an information theoretic approximation | Q28389496 | ||
Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation | Q28397929 | ||
Computational fragment-based binding site identification by ligand competitive saturation | Q28475699 | ||
Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors | Q28537984 | ||
Extending the treatment of backbone energetics in protein force fields: limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations | Q29547631 | ||
Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation | Q29616387 | ||
Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa. | Q33874099 | ||
The statistical-thermodynamic basis for computation of binding affinities: a critical review | Q33915676 | ||
How Can Hydrophobic Association Be Enthalpy Driven? | Q34124905 | ||
Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors | Q34530495 | ||
Role of the active-site solvent in the thermodynamics of factor Xa ligand binding | Q34748976 | ||
Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach | Q35045753 | ||
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles | Q36546184 | ||
Water at biomolecular binding interfaces | Q36715297 | ||
Prediction of Small Molecule Hydration Thermodynamics with Grid Cell Theory. | Q40309053 | ||
Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations | Q40572087 | ||
Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations | Q41451646 | ||
Rapid estimation of hydration thermodynamics of macromolecular regions. | Q42155979 | ||
The protein data bank: A computer-based archival file for macromolecular structures | Q48667986 | ||
Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm. | Q51042439 | ||
Calculation of Standard Binding Free Energies: Aromatic Molecules in the T4 Lysozyme L99A Mutant. | Q53190267 | ||
Hydration in drug design. 3. Conserved water molecules at the ligand-binding sites of homologous proteins. | Q53903013 | ||
Surface topography dependence of biomolecular hydrophobic hydration | Q59081293 | ||
Evaluation of Host-Guest Binding Thermodynamics of Model Cavities with Grid Cell Theory | Q86750030 | ||
P433 | issue | 7 | |
P407 | language of work or name | English | Q1860 |
P921 | main subject | catalysis | Q82264 |
ligand binding | Q61659151 | ||
P304 | page(s) | 2608-2621 | |
P577 | publication date | 2015-02-16 | |
P1433 | published in | Journal of the American Chemical Society | Q898902 |
P1476 | title | Spatial analysis and quantification of the thermodynamic driving forces in protein-ligand binding: binding site variability | |
P478 | volume | 137 |
Q51304233 | AutoDock-GIST: Incorporating Thermodynamics of Active-Site Water into Scoring Function for Accurate Protein-Ligand Docking. |
Q37565935 | Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics |
Q41099155 | Enthalpic and Entropic Contributions to Hydrophobicity |
Q90267981 | Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations |
Q41512122 | Hot-spot identification on a broad class of proteins and RNA suggest unifying principles of molecular recognition. |
Q47245406 | Predicting Displaceable Water Sites Using Mixed-Solvent Molecular Dynamics |
Q41818888 | Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases |
Q46202746 | Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories. |
Q48049114 | Solvent effects on ligand binding to a serine protease |
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