Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces.
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Conformational mapping of the N-terminal segment of surfactant protein B in lipid using 13C-enhanced Fourier transform infrared spectroscopy1H NMR study on the binding of Pin1 Trp-Trp domain with phosphothreonine peptidesCrystal structure of the S187F variant of human liver alanine: Aminotransferase associated with primary hyperoxaluria type I and its functional implicationsMolecular dynamics simulation of Escherichia coli dihydrofolate reductase and its protein fragments: relative stabilities in experiment and simulationsBallistic Thermal Transport in Carbyne and Cumulene with Micron-Scale Spectral Acoustic Phonon Mean Free Path.Thermal Transport in Fullerene Derivatives Using Molecular Dynamics SimulationsJoyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data.Substance P (free acid) adopts different conformation than native peptide in DMSO, water and DPPC bilayers.Conformation of N-terminal HIV-1 Tat (fragment 1-9) peptide by NMR and MD simulations.A case study of 2,2-dimethylthiazolidine as locked cis proline amide bond: synthesis, NMR and molecular modeling studies of a delta-conotoxin EVIA peptide analog.Replacement of phe(8) in substance P by tyr (Tyr(8)-SP) alters the conformation of the peptide in DMSO, water, and lipid bilayers.Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives.Conformational study on cyclic melanocortin ligands and new insight into their binding mode at the MC4 receptor.Quantifying the effect of polymer blending through molecular modelling of cyanurate polymers.Novel α-MSH peptide analogues with broad spectrum antimicrobial activity.Integrating open-source software applications to build molecular dynamics systems.An Analysis of Biomolecular Force Fields for Simulations of Polyglutamine in SolutionMethionine oxidation within the cerebroside-sulfate activator protein (CSAct or Saposin B).Nucleic acid duplexes incorporating a dissociable covalent base pair.Structural analysis of the N- and C-termini in a peptide with consensus sequence.CD and DNA binding studies of a proline repeat-containing segment of the replication arrest protein Tus.Betidamino acids: versatile and constrained scaffolds for drug discovery.Structure- and conformation-activity studies of nociceptin/orphanin FQ receptor dimeric ligands.Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.Challenge of large-scale motion for residual dipolar coupling based analysis of configuration: the case of fibrosterol sulfate A.Opposite modulation of cell migration by distinct subregions of urokinase connecting peptide.Hierarchical structure of the energy landscape of proteins revisited by time series analysis. II. Investigation of explicit solvent effects.Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.Derivation of class II force fields. VI. Carbohydrate compounds and anomeric effects.Residue solvent accessibilities in the unfolded polypeptide chain.DOTA-Derivatives of Octreotide Dicarba-Analogs with High Affinity for Somatostatin sst2,5 Receptors.The reaction mechanism of type I phosphomannose isomerases: new information from inhibition and polarizable molecular mechanics studies.Fluorescence lifetime probe of biomolecular conformations.Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites.Stepwise conformational cooling towards a single isomeric state in the four internal rotors system 1,2-butanediol.Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics.Molecular dynamics study of Ca(2+) binding loop variants of silver hake parvalbumin with aspartic acid at the "gateway" position.Phase behaviors of polymer solutions using molecular simulation technique.Molecular dynamics calculation of molecular volumes and volumes of activation.
P2860
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P2860
Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces.
description
1988 nî lūn-bûn
@nan
1988 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
1988 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
1988年の論文
@ja
1988年論文
@yue
1988年論文
@zh-hant
1988年論文
@zh-hk
1988年論文
@zh-mo
1988年論文
@zh-tw
1988年论文
@wuu
name
Derivation of force fields for ...... rom ab initio energy surfaces.
@ast
Derivation of force fields for ...... rom ab initio energy surfaces.
@en
type
label
Derivation of force fields for ...... rom ab initio energy surfaces.
@ast
Derivation of force fields for ...... rom ab initio energy surfaces.
@en
prefLabel
Derivation of force fields for ...... rom ab initio energy surfaces.
@ast
Derivation of force fields for ...... rom ab initio energy surfaces.
@en
P2093
P356
P1476
Derivation of force fields for ...... rom ab initio energy surfaces.
@en
P2093
P2860
P304
P356
10.1073/PNAS.85.15.5350
P407
P577
1988-08-01T00:00:00Z