R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries - Wikidata - awgldk - TriplyDB

R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries

R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries

http://www.wikidata.org/entity/Q28755650

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SIRT3 deacetylates mitochondrial 3-hydroxy-3-methylglutaryl CoA synthase 2 and regulates ketone body production Molecular dynamics simulations of G-DNA and perspectives on the simulation of nucleic acid structures Bifunctional homodimeric triokinase/FMN cyclase: contribution of protein domains to the activities of the human enzyme and molecular dynamics simulation of domain movements ACPYPE - AnteChamber PYthon Parser interfacE Synthesis, Physicochemical Studies, Molecular Dynamics Simulations, and Metal-Ion-Dependent Antiproliferative and Antiangiogenic Properties of Cone ICL670-Substituted Calix[4]arenes Conformations of the iduronate ring in short heparin fragments described by time-averaged distance restrained molecular dynamics.Synthesis and characterization of a new photoinduced switchable β-cyclodextrin dimer.R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments.The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.Ligandbook: an online repository for small and drug-like molecule force field parameters.Molecular simulations of dodecyl-β-maltoside micelles in water: influence of the headgroup conformation and force field parameters Simulations of substrate transport in the multidrug transporter EmrD Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1.Salt-bridge dynamics control substrate-induced conformational change in the membrane transporter GlpT.Effects of hypoxanthine substitution in peptide nucleic acids targeting KRAS2 oncogenic mRNA molecules: theory and experiment.Probing the Backbone Topology of DNA: Synthesis and Properties of 7',5'-Bicyclo-DNA.Reaction of vascular adhesion protein-1 (VAP-1) with primary amines: mechanistic insights from isotope effects and quantitative structure-activity relationships.Re(I) and Tc(I) complexes for targeting nitric oxide synthase: influence of the chelator in the affinity for the enzyme.Polarization effects in molecular mechanical force fields Identification of specific lipid-binding sites in integral membrane proteins.A molecular dynamics simulation study decodes the early stage of the disassembly process abolishing the human SAMHD1 function.Exploitation of a very small peptide nucleic acid as a new inhibitor of miR-509-3p involved in the regulation of cystic fibrosis disease-gene expression.Novel insights into a major DNA oxidative lesion: its effects on Z-DNA stabilization.Human lactate dehydrogenase a inhibitors: a molecular dynamics investigation.Antagonist binding and induced conformational dynamics of GPCR A2A adenosine receptor.A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.Development of the first model of a phosphorylated, ATP/Mg2+-containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design.Molecular modeling of the interaction between heparan sulfate and cellular growth factors: bringing pieces together.Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA.Different Behaviors of a Substrate in P450 Decarboxylase and Hydroxylase Reveal Reactivity-Enabling Actors

P2860

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P2860

R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries

http://www.wikidata.org/entity/Q28755650

description

2008 nî lūn-bûn

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2008 թուականի Յունուարին հրատարակուած գիտական յօդուած

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2008 թվականի հունվարին հրատարակված գիտական հոդված

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2008年の論文

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2008年論文

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2008年論文

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2008年論文

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2008年論文

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2008年論文

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2008年论文

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name

R.E.DD.B.: a database for RESP and ESP atomic charges, and force field libraries

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Christine Cézard

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Elodie Stanislawiak

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François-Yves Dupradeau

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Jean Charles Delepine

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Julien Pêcher

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Piotr Cieplak

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Rodolphe Lelong

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P2860

Solvent interactions determine carbohydrate conformation

All-atom empirical potential for molecular modeling and dynamics studies of proteins

Expanding the genetic code of Escherichia coli

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

Development and testing of a general amber force field

Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers

A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6

Chemical Markup, XML, and the World Wide Web. 4. CML Schema

Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates.

Quantum mechanical study of the nonbonded forces in water-methanol complexes.

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36

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