Quantum mechanics simulation of protein dynamics on long timescale.
about
Design of protein-ligand binding based on the molecular-mechanics energy modelCharacterization of novel StAR (steroidogenic acute regulatory protein) mutations causing non-classic lipoid adrenal hyperplasiaTrends in template/fragment-free protein structure predictionDensity-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.Contribution of the empirical dispersion correction on the conformation of short alanine peptides obtained by gas-phase QM calculations.Nitrogen substituted phenothiazine derivatives: modelling of molecular self-assembling.Mechanisms and free energies of enzymatic reactions.Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinementBoltzmann-type distribution of side-chain conformation in proteinsSimulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methodsFrom The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization.Understanding the role of argininosuccinate lyase transcript variants in the clinical and biochemical variability of the urea cycle disorder argininosuccinic aciduria.Endoplasmic Reticulum Stress Enhances Mitochondrial Metabolic Activity in Mammalian Adrenals and Gonads.Molecular mechanics.Modeling and simulation of electronic structure, material interface and random doping in nano electronic devices.Density functional tight binding: values of semi-empirical methods in an ab initio era.Unstable argininosuccinate lyase in variant forms of the urea cycle disorder argininosuccinic aciduria.DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules.Diverse effects of distance cutoff and residue interval on the performance of distance-dependent atom-pair potential in protein structure prediction.Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.sDFIRE: Sequence-specific statistical energy function for protein structure prediction by decoy selections.A comparative study of two different force fields on structural and thermodynamics character of H1 peptide via molecular dynamics simulations.Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.Elucidating the fundamental forces in protein crystal formation: the case of crambin.
P2860
Q24651388-3D39DEE6-CE30-4B9C-8159-95BBCDC50591Q28478331-8946443A-3F05-423E-AB37-BD5A7150046CQ30400985-9045556A-4D98-45C3-94E6-D5CE4828F3EBQ33603617-3C9E53D3-D96D-416C-88EF-B3655CB9B25BQ34549853-54A07743-D07E-47AE-A73C-69875A7D61D6Q35048579-2341D91E-2ECC-43C7-8B33-3620C9FB8B21Q35768462-4A6FD47B-6E7E-4A77-BD3E-206708C07FAFQ36458149-B4D67FDA-1AFA-45A3-BBFA-5E4AE21C5789Q36631481-107A256B-4E53-4101-844F-3805CE7AAE65Q36843891-5BED4032-FBFD-4769-980E-546FFD5AF47CQ36903666-23E04E7E-490C-4490-94F1-1A8838C0AE11Q37055269-EA5A4203-ED75-4CC7-BFDC-07E695EEA82EQ37091048-320B46F5-975D-4571-A522-1FC6EFAB3027Q37151359-5338217A-4E14-49ED-8FE9-5596313C7F88Q37348927-8EEB013D-E420-488A-8001-12B31820DD4AQ37448000-1B7B82B3-D752-4F00-AED2-288C53D752CBQ38129103-2C099D2C-1E7D-4131-B0CA-663EC9AB15DCQ39982367-C0739AD7-FE61-42D5-8AB4-80315871A79DQ40354891-2C584543-208D-4411-8BF5-966F953DBF8FQ41207020-64A806BB-DA59-4C7C-8EFA-9500A9078EE6Q42073025-343C7857-5290-4413-A936-F0CD5F0681F9Q46612122-B9471664-3828-4A58-97E5-8DF9CFBF9128Q47097154-67EBD5BE-5250-4799-A94C-7C709C5BB5E3Q48042012-E315350B-4067-4D1C-9740-3E1216D0E889Q50718903-36367A38-18C6-4388-8913-0DDAFA579138Q51775185-79884F9A-1E51-4E93-B9B5-2A7BA50208FAQ52896533-9AE53FAD-CF7F-44AA-8DDE-A0EE68B6C50CQ53551886-E53E7F3B-13D8-4CD6-8C0F-C15F0F9C5CE9Q55284343-CADC93E7-0F04-4621-B779-50C1C2EB1341
P2860
Quantum mechanics simulation of protein dynamics on long timescale.
description
2001 nî lūn-bûn
@nan
2001 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2001 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2001年の論文
@ja
2001年論文
@yue
2001年論文
@zh-hant
2001年論文
@zh-hk
2001年論文
@zh-mo
2001年論文
@zh-tw
2001年论文
@wuu
name
Quantum mechanics simulation of protein dynamics on long timescale.
@ast
Quantum mechanics simulation of protein dynamics on long timescale.
@en
type
label
Quantum mechanics simulation of protein dynamics on long timescale.
@ast
Quantum mechanics simulation of protein dynamics on long timescale.
@en
prefLabel
Quantum mechanics simulation of protein dynamics on long timescale.
@ast
Quantum mechanics simulation of protein dynamics on long timescale.
@en
P2093
P2860
P356
P1433
P1476
Quantum mechanics simulation of protein dynamics on long timescale.
@en
P2093
P2860
P304
P356
10.1002/PROT.1114
P407
P577
2001-09-01T00:00:00Z