Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n‐Alkane Molecules
about
Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsBiomolecular electrostatics and solvation: a computational perspectiveProfile of Martin Karplus, Michael Levitt, and Arieh Warshel, 2013 nobel laureates in chemistryCalculations of electrostatic interactions in biological systems and in solutionsConsistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of AlkanesMultiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)Development of Multiscale Models for Complex Chemical Systems: From H+H2to Biomolecules (Nobel Lecture)Computer simulations of protein functions: searching for the molecular origin of the replication fidelity of DNA polymerasesComparison of neutron-scattering data for tetrahedral amorphous carbon with structural models.Structure and dynamics of ligand-template interactions of topoisomerase inhibitory analogs of Hoechst 33258: high field 1H-NMR and restrained molecular mechanics studies.Investigation on critical structural motifs of ligands for triggering glucocorticoid receptor nuclear migration through molecular docking simulations.A quantum mechanical polarizable force field for biomolecular interactionsBirth and future of multiscale modeling for macromolecular systems (Nobel Lecture).The Use of a Combination of RDC and Chiroptical Spectroscopy for Determination of the Absolute Configuration of Fusariumin A from the Fungus Fusarium sp.The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations.Large-scale molecular dynamics simulation: Effect of polarization on thrombin-ligand binding energyAntcin A, a steroid-like compound from Antrodia camphorata, exerts anti-inflammatory effect via mimicking glucocorticoids.An effective coarse-grained model for biological simulations: recent refinements and validations.Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio.Biomolecular free energy profiles by a shooting/umbrella sampling protocol, "BOLAS"Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds.Computer simulation studies of the fidelity of DNA polymerases.Protein Stability and Unfolding Following Glycine Radical Formation.Development of glycyl radical parameters for the OPLS-AA/L force field.Finding the needle in the haystack: towards solving the protein-folding problem computationally.QM/MM through the 1990s: The First Twenty Years of Method Development and Applications.Physics-based all-atom modeling of RNA energetics and structure.Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.A new parametrizable model of molecular electronic structure.Developing accurate molecular mechanics force fields for conjugated molecular systems.Low-frequency vibrations of a nucleoside analog.New Approaches to Empirical Force FieldsStructure, Pseudorotation, and Vibrational Mode Coupling in IF7: An Electron Diffraction StudyCrystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N′-diacetato)-chromium(III)Introduction to the Empirical Valence Bond ApproachMolecular MechanicsAtomistic simulations of reactive processes in the gas- and condensed-phase
P2860
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P2860
Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n‐Alkane Molecules
description
1968 nî lūn-bûn
@nan
1968 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1968 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
1968年の論文
@ja
1968年論文
@yue
1968年論文
@zh-hant
1968年論文
@zh-hk
1968年論文
@zh-mo
1968年論文
@zh-tw
1968年论文
@wuu
name
Consistent Force Field for Cal ...... oalkane and n‐Alkane Molecules
@ast
Consistent Force Field for Cal ...... oalkane and n‐Alkane Molecules
@en
type
label
Consistent Force Field for Cal ...... oalkane and n‐Alkane Molecules
@ast
Consistent Force Field for Cal ...... oalkane and n‐Alkane Molecules
@en
prefLabel
Consistent Force Field for Cal ...... oalkane and n‐Alkane Molecules
@ast
Consistent Force Field for Cal ...... oalkane and n‐Alkane Molecules
@en
P3181
P356
P1476
Consistent Force Field for Cal ...... oalkane and n‐Alkane Molecules
@en
P2093
P304
P3181
P356
10.1063/1.1670007
P407
P577
1968-12-01T00:00:00Z