GROMOS

swMATH8091MaRDI QIDQ20105

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Related Items (28)

Life sciences grid in EUROGRID and GRIP projects ⋮ Approximation of the Dymond-Rigby-Smith potential function using the Lennard-Jones form ⋮ Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules ⋮ Molecular modeling, simulation and virtual screening of ribosomal phosphoprotein P1 from \textit{Plasmodium falciparum} ⋮ Monte Carlo simulation of biomolecular systems with BIOMCSIM ⋮ Temporal fluctuations in the potential energy of proteins: \(1/f^{\alpha}\) noise and diffusion ⋮ A hydrophobicity study on wavy and orthogonal textured surfaces ⋮ MDVRY: a polarizable classical molecular dynamics package for biomolecules ⋮ Conformations of terminal sialyloligosaccharide fragments -- a molecular dynamics study ⋮ Stable carbon configurations ⋮ Carbon-Nanotube Geometries as Optimal Configurations ⋮ Molecular dynamics study of the fibril elongation of the prion protein fragment PrP106-126 ⋮ Application of Kihara parameters in conventional molecular force fields ⋮ GANM: A protein-ligand docking approach based on genetic algorithm and normal modes ⋮ A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution ⋮ Characterization of optimal carbon nanotubes under stretching and validation of the Cauchy-Born rule ⋮ Global stability of protein folding from an empirical free energy function ⋮ Convergence analysis of truncated incomplete Hessian Newton minimization method and application in biomolecular potential energy minimization ⋮ A simulation method of combinding boundary element method with generalized Langevin dynamics ⋮ Split series potential energy function ⋮ Heme peroxidase clothing and inhibition with polyphenolic substances revealed by molecular modeling ⋮ The Geometry of $C_{60}$: A Rigorous Approach via Molecular Mechanics ⋮ STUDY OF TWO BIOACTIVE PEPTIDES IN VACUUM AND SOLVENT BY MOLECULAR MODELING ⋮ An Overview on Protein Structure Determination by NMR: Historical and Future Perspectives of the use of Distance Geometry Methods ⋮ The GROMOS96 benchmarks for molecular simulation ⋮ Statistical Mechanical Theory of Protein Folding in Water Environment ⋮ A direct approach to conformational dynamics based on hybrid Monte Carlo ⋮ The anticancer drug bleomycin investigated by density functional theory

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