Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
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Yeast chorismate mutase in the R state: simulations of the active siteA Review of the Updated Pharmacophore for the Alpha 5 GABA(A) Benzodiazepine Receptor ModelCharting a Path to Success in Virtual ScreeningRecent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and BioinformaticsSwissParam: A fast force field generation tool for small organic moleculesCTA095, a novel Etk and Src dual inhibitor, induces apoptosis in prostate cancer cells and overcomes resistance to Src inhibitorsIn silico prediction of mutant HIV-1 proteases cleaving a target sequenceSolution structure of ileal lipid binding protein in complex with glycocholateRational design, synthesis, evaluation and enzyme-substrate structures of improved fluorogenic substrates for family 6 glycoside hydrolasesA bacterial glycosidase enables mannose-6-phosphate modification and improved cellular uptake of yeast-produced recombinant human lysosomal enzymesThe lab oddity prevails: discovery of pan-CDK inhibitor (R)-S-cyclopropyl-S-(4-{[4-{[(1R,2R)-2-hydroxy-1-methylpropyl]oxy}-5-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)sulfoximide (BAY 1000394) for the treatment of cancerStructure and possible mechanism of the CcbJ methyltransferase from Streptomyces caelestisStructures of lipoyl synthase reveal a compact active site for controlling sequential sulfur insertion reactionsStructural genomics for drug design against the pathogen Coxiella burnetiiInsights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculationsJmol SMILES and Jmol SMARTS: specifications and applicationsBringing the MMFF force field to the RDKit: implementation and validationA free energy based computational pathway from chemical templates to lead compounds: a case study of COX-2 inhibitorsHuman aldehyde dehydrogenase catalytic activity and structural interactions with coenzyme analogsSynthesis and biological activities of potent peptidomimetics selective for somatostatin receptor subtype 2Molecular modeling of nucleic acid structure: energy and samplingIntegrated Computational Solution for Predicting Skin Sensitization Potential of MoleculesIdentification and characterization of inhibitors of human apurinic/apyrimidinic endonuclease APE1A network-based multi-target computational estimation scheme for anticoagulant activities of compoundsSystematic exploitation of multiple receptor conformations for virtual ligand screeningBinding of tetracycline and chlortetracycline to the enzyme trypsin: spectroscopic and molecular modeling investigationsEnabling large-scale design, synthesis and validation of small molecule protein-protein antagonistsIn-silico investigation of antitrypanosomal phytochemicals from Nigerian medicinal plantsPrediction of promiscuous p-glycoprotein inhibition using a novel machine learning schemeVirulence and stress-related periplasmic protein (VisP) in bacterial/host associationsLigand pose and orientational sampling in molecular dockingTurning defense into offense: defensin mimetics as novel antibiotics targeting lipid IIIn silico prediction of inhibition of promiscuous breast cancer resistance protein (BCRP/ABCG2)Molecular interaction of a kinase inhibitor midostaurin with anticancer drug targets, S100A8 and EGFR: transcriptional profiling and molecular docking study for kidney cancer therapeuticsSodium montmorillonite/amine-containing drugs complexes: new insights on intercalated drugs arrangement into layered carrier materialPositively-charged semi-tunnel is a structural and surface characteristic of polyphosphate-binding proteins: an in-silico studyLinear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability EstimationAnalyses of the Binding between Water Soluble C60 Derivatives and Potential Drug Targets through a Molecular Docking ApproachCombined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7The Harvard organic photovoltaic dataset
P2860
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P2860
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
description
1996 nî lūn-bûn
@nan
1996 թուականի Ապրիլին հրատարակուած գիտական յօդուած
@hyw
1996 թվականի ապրիլին հրատարակված գիտական հոդված
@hy
1996年の論文
@ja
1996年論文
@yue
1996年論文
@zh-hant
1996年論文
@zh-hk
1996年論文
@zh-mo
1996年論文
@zh-tw
1996年论文
@wuu
name
Merck molecular force field. I ...... ion, and performance of MMFF94
@ast
Merck molecular force field. I ...... ion, and performance of MMFF94
@en
type
label
Merck molecular force field. I ...... ion, and performance of MMFF94
@ast
Merck molecular force field. I ...... ion, and performance of MMFF94
@en
prefLabel
Merck molecular force field. I ...... ion, and performance of MMFF94
@ast
Merck molecular force field. I ...... ion, and performance of MMFF94
@en
P3181
P1476
Merck molecular force field. I ...... ion, and performance of MMFF94
@en
P2093
Thomas A. Halgren
P304
P3181
P356
10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
P577
1996-04-01T00:00:00Z