GROMOS

swMATH8091MaRDI QIDQ20105FDOQ20105

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Cited In (28)

• The anticancer drug bleomycin investigated by density functional theory
• 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
• An overview on protein structure determination by NMR: historical and future perspectives of the use of distance geometry methods
• Molecular dynamics study of the fibril elongation of the prion protein fragment PrP106-126
• Split series potential energy function
• Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules
• GANM: A protein-ligand docking approach based on genetic algorithm and normal modes
• A direct approach to conformational dynamics based on hybrid Monte Carlo
• Life sciences grid in EUROGRID and GRIP projects
• Characterization of optimal carbon nanotubes under stretching and validation of the Cauchy-Born rule
• Molecular modeling, simulation and virtual screening of ribosomal phosphoprotein P1 from \textit{Plasmodium falciparum}
• A simulation method of combinding boundary element method with generalized Langevin dynamics
• Carbon-nanotube geometries as optimal configurations
• A hydrophobicity study on wavy and orthogonal textured surfaces
• Approximation of the Dymond-Rigby-Smith potential function using the Lennard-Jones form
• Stable carbon configurations
• STUDY OF TWO BIOACTIVE PEPTIDES IN VACUUM AND SOLVENT BY MOLECULAR MODELING
• A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
• Heme peroxidase clothing and inhibition with polyphenolic substances revealed by molecular modeling
• MDVRY: a polarizable classical molecular dynamics package for biomolecules
• Conformations of terminal sialyloligosaccharide fragments -- a molecular dynamics study
• Temporal fluctuations in the potential energy of proteins: \(1/f^{\alpha}\) noise and diffusion
• Statistical mechanical theory of protein folding in water environment
• The geometry of \(C_{60}\): a rigorous approach via molecular mechanics
• Monte Carlo simulation of biomolecular systems with BIOMCSIM
• Application of Kihara parameters in conventional molecular force fields
• The GROMOS96 benchmarks for molecular simulation

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