New methodology for computer-aided modelling of biomolecular structure and dynamics. 1. Non-cyclic structures.
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Alteration of enzyme specificity by computational loop remodeling and designTorsion angle dynamics: reduced variable conformational sampling enhances crystallographic structure refinementEquipartition Principle for Internal Coordinate Molecular DynamicsFixman compensating potential for general branched moleculesSymplectic integration of closed chain rigid body dynamics with internal coordinate equations of motionQuasi-Hamiltonian equations of motion for internal coordinate molecular dynamics of polymersA comparison of reduced coordinate sets for describing protein structure.Protein structure refinement of CASP target proteins using GNEIMO torsional dynamics methodInternal coordinate molecular dynamics: a foundation for multiscale dynamicsFolding of small proteins using constrained molecular dynamicsAdvanced techniques for constrained internal coordinate molecular dynamics.A new method for modeling large-scale rearrangements of protein domains.Damped-dynamics flexible fitting.Development of anaplastic lymphoma kinase (ALK) small-molecule inhibitors for cancer therapy.GneimoSim: a modular internal coordinates molecular dynamics simulation package.Applying efficient implicit nongeometric constraints in alchemical free energy simulationsSoft protein-protein docking in internal coordinatesAmino acid intrinsic alpha-helical propensities III: positional dependence at several positions of C terminusMapping conformational dynamics of proteins using torsional dynamics simulations.Relaxation of backbone bond geometry improves protein energy landscape modeling.Computer applications for prediction of protein-protein interactions and rational drug design.Computational challenges for macromolecular structure determination by X-ray crystallography and solution NMR-spectroscopy.New methodology for computer-aided modelling of biomolecular structure and dynamics. 2. Local deformations and cycles.Some studies on generalized coordinate sets for polyatomic molecules.A benchmark for reaction coordinates in the transition path ensembleFast construction of assembly trees for molecular graphs.Application of torsion angle molecular dynamics for efficient sampling of protein conformations.ICFF: a new method to incorporate implicit flexibility into an internal coordinate force field.Efficiency of tabu-search-based conformational search algorithms.Practical modeling of molecular systems with symmetries.A comparative study of molecular dynamics in Cartesian and in internal coordinates: dynamical instability in the latter caused by nonlinearity of the equations of motion.Comparison of different torsion angle approaches for NMR structure determination.Generalized Euler equations for linked rigid bodies.Investigation of conformational equilibrium of polypeptides by internal coordinate stochastic dynamics. Met5-enkephalin.Efficient minimization of multipole electrostatic potentials in torsion space.Efficient parallelization of the energy, surface, and derivative calculations for internal coordinate mechanicsThe canonical equilibrium of constrained molecular modelsDefinition of Systematic, Approximately Separable, and Modular Internal Coordinates (SASMIC) for macromolecular simulationExplicit factorization of external coordinates in constrained statistical mechanics modelsProtein:Ligand binding free energies: A stringent test for computational protein design
P2860
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P2860
New methodology for computer-aided modelling of biomolecular structure and dynamics. 1. Non-cyclic structures.
description
1989 nî lūn-bûn
@nan
1989年の論文
@ja
1989年学术文章
@wuu
1989年学术文章
@zh
1989年学术文章
@zh-cn
1989年学术文章
@zh-hans
1989年学术文章
@zh-my
1989年学术文章
@zh-sg
1989年學術文章
@yue
1989年學術文章
@zh-hant
name
New methodology for computer-a ...... ics. 1. Non-cyclic structures.
@en
New methodology for computer-a ...... ics. 1. Non-cyclic structures.
@nl
type
label
New methodology for computer-a ...... ics. 1. Non-cyclic structures.
@en
New methodology for computer-a ...... ics. 1. Non-cyclic structures.
@nl
prefLabel
New methodology for computer-a ...... ics. 1. Non-cyclic structures.
@en
New methodology for computer-a ...... ics. 1. Non-cyclic structures.
@nl
P2860
P1476
New methodology for computer-a ...... ics. 1. Non-cyclic structures.
@en
P2093
P2860
P304
P356
10.1080/07391102.1989.10507739
P577
1989-02-01T00:00:00Z