about
Molecular recognition of CXCR4 by a dual tropic HIV-1 gp120 V3 loopModeling effects of human single nucleotide polymorphisms on protein-protein interactionsDesign of protein-ligand binding based on the molecular-mechanics energy modelRecent Progress in Treating Protein-Ligand Interactions with Quantum-Mechanical MethodsInsights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsComputational studies of marine toxins targeting ion channelsRecent progress in structure-based anti-influenza drug designDesign rules for selective binding of nuclear localization signals to minor site of importin αExploring the Origin of Differential Binding Affinities of Human Tubulin Isotypes αβII, αβIII and αβIV for DAMA-Colchicine Using Homology Modelling, Molecular Docking and Molecular Dynamics SimulationsCrowding Induced Entropy-Enthalpy Compensation in Protein Association Equilibriaλ-Dynamics free energy simulation methodsCrystal Structure of the Nonerythroid -Spectrin Tetramerization Site Reveals Differences between Erythroid and Nonerythroid Spectrin Tetramer FormationRole of Water Molecules in Structure and Energetics of Pseudomonas aeruginosa Lectin I Interacting with DisaccharidesComputational design of an endo-1,4- -xylanase ligand binding sitePrediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital methodAutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreadingCurrent status and future prospects for enabling chemistry technology in the drug discovery processDistance-Based Configurational Entropy of Proteins from Molecular Dynamics SimulationsTheory of free energy and entropy in noncovalent bindingExtending fragment-based free energy calculations with library Monte Carlo simulation: annealing in interaction spaceAccelerated convergence of molecular free energy via superposition approximation-based reference statesSweet taste receptor gene variation and aspartame taste in primates and other speciesConfigurational entropy in protein-peptide binding: computational study of Tsg101 ubiquitin E2 variant domain with an HIV-derived PTAP nonapeptideEstimating absolute configurational entropies of macromolecules: the minimally coupled subspace approachDrug discovery using chemical systems biology: weak inhibition of multiple kinases may contribute to the anti-cancer effect of nelfinavirSimulating molecular mechanisms of the MDM2-mediated regulatory interactions: a conformational selection model of the MDM2 lid dynamicsUnderstanding the basis of drug resistance of the mutants of αβ-tubulin dimer via molecular dynamics simulationsAn efficient computational method for calculating ligand binding affinitiesQuantitative predictions of binding free energy changes in drug-resistant influenza neuraminidaseProbabilistic prediction of contacts in protein-ligand complexesLigand binding to protein-binding pockets with wet and dry regionsThe bitter barricading of prostaglandin biosynthesis pathway: understanding the molecular mechanism of selective cyclooxygenase-2 inhibition by amarogentin, a secoiridoid glycoside from Swertia chirayita.dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide DockingProtein-Ligand Electrostatic Binding Free Energies from Explicit and Implicit SolvationCharacterization of the differences in the cyclopiazonic acid binding mode to mammalian and P. Falciparum Ca2+ pumps: a computational studyThe stability of cylindrin β-barrel amyloid oligomer models-a molecular dynamics study.Hierarchical modeling of activation mechanisms in the ABL and EGFR kinase domains: thermodynamic and mechanistic catalysts of kinase activation by cancer mutations.A structure-guided approach for protein pocket modeling and affinity prediction.Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge.Advantages of proteins being disordered.
P2860
Q24616040-05654BF5-9188-4D0C-8541-4A6C13851202Q24643464-281544C9-BE35-4BF0-8998-F82CF5F6EBA5Q24651388-706BF518-CD87-4D22-A8C3-F5AA608E2031Q26747700-AF11947C-4A02-4373-A638-A7B3FD173BE0Q26773062-2AB18B5A-3F8F-422B-9B7A-9A6B7DFB77FDQ26853268-37C3B47D-E3BC-4C6A-A354-3C0B7064D685Q26863710-9397FFA0-F9F8-42B3-9D9B-39FE054BB97AQ27316831-AA21A8E5-DEB3-4221-961C-727B6E0EB1EEQ27345253-26E9FBB2-40A6-4AAE-B202-C69D272C8AC6Q27449513-33B11747-A9DB-4424-B77B-A2AC4D6279C5Q27489387-2704AC5C-8305-4B34-9558-B5AA06B0310CQ27660229-34794351-2F74-4FD9-88D4-2FC576E76AC6Q27660727-0B681A3F-A25D-4EA0-B113-959CE70B00AEQ27667054-E5867688-5818-487A-9907-5D1F7CF3CC41Q27703161-54F9D67B-CAF9-43F0-A5CA-E2513D72EDCCQ27860652-8516EBDA-AD51-4729-A67E-85C0E2EF6AA8Q28066266-37A9815C-A5AB-48F7-B351-211B2FC0774FQ28383547-A5427285-7894-40A5-92A5-CFBED2067395Q28383645-5450F7AE-E15B-4146-86EB-A238F37DDEC5Q28386158-25EFFA68-71C6-4CFE-B3A8-C62D99651147Q28388511-3245ED62-0A0B-43AA-A409-0CABFC31B60DQ28388576-9C56274C-B2B8-445C-B409-94972C0144A6Q28391435-DF0DBB56-3F76-4F03-A621-4335BB25045EQ28393731-58DD9905-CF00-4785-9019-9CA67DA7F41FQ28477930-F08B15D8-50EC-4F31-90CD-B17E29F00AB8Q28481334-57F8366D-210A-4B15-A47E-C4CB030EBCBEQ28482107-55B5CF3A-8158-4FE5-BDBD-A8E82D8B7F20Q28482424-F721E7DA-1546-4323-B7B0-88B4D5ECD464Q28483033-60896F85-6AE6-4114-8FF7-D315D80A7CF2Q28485175-6658F6B3-4DBA-4582-8BEC-2DDC6E259EAAQ28510503-A6063B60-1BF0-46AC-A6FB-DC8F9216DAFEQ28540582-6067087F-3682-4DFF-B817-7A2D5BEA2B08Q28596516-A52E781B-AB25-40FE-A8D2-B73F3242D5B1Q28817868-0B45638A-5FAE-483D-9F3B-1E4D85F48929Q29048196-E0B7DB72-E94C-45AE-A3E8-B3F559DF9B78Q30155110-AA7A95A3-1210-4610-98F6-B668E265F8C6Q30157152-AE8776A3-006A-4942-9EE3-FE1CAAC479D9Q30355430-3BB032D0-1555-4F8A-80BC-67D297A94A96Q30358437-4FBAF15E-223C-45B0-A68C-D9966DF8A769Q30358999-377F5E69-B7FA-4F4A-98F5-5F1B141EEC0A
P2860
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Calculation of protein-ligand binding affinities.
@ast
Calculation of protein-ligand binding affinities.
@en
type
label
Calculation of protein-ligand binding affinities.
@ast
Calculation of protein-ligand binding affinities.
@en
prefLabel
Calculation of protein-ligand binding affinities.
@ast
Calculation of protein-ligand binding affinities.
@en
P1476
Calculation of protein-ligand binding affinities
@en
P2093
Michael K Gilson
P356
10.1146/ANNUREV.BIOPHYS.36.040306.132550
P577
2007-01-01T00:00:00Z