Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
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Hybrid molecular mechanics/coarse-grained simulations for structural prediction of G-protein coupled receptor/ligand complexesCoarse-Grained Models for Protein-Cell Membrane Interactions.Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion.Solvating atomic level fine-grained proteins in supra-molecular level coarse-grained water for molecular dynamics simulations.The power of coarse graining in biomolecular simulations.LipidWrapper: an algorithm for generating large-scale membrane models of arbitrary geometryFurther optimization of a hybrid united-atom and coarse-grained force field for folding simulations: Improved backbone hydration and interactions between charged side chains.PRIMO: A Transferable Coarse-grained Force Field for Proteins.Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.Recent advances in transferable coarse-grained modeling of proteins.On developing coarse-grained models for biomolecular simulation: a review.Multi-resolution simulation of biomolecular systems: a review of methodological issues.Perspective on the Martini model.Transferability of a coarse-grained atactic polystyrene model: the non-bonded potential effect.Computational studies of peptide-induced membrane pore formation.Improved accuracy of hybrid atomistic/coarse-grained simulations using reparametrised interactions.Tunable Coarse Graining for Monte Carlo Simulations of Proteins via Smoothed Energy Tables: Direct and Exchange Simulations.Improving Internal Peptide Dynamics in the Coarse-Grained MARTINI Model: Toward Large-Scale Simulations of Amyloid- and Elastin-like Peptides.Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields.Adaptive resolution simulations of biomolecular systems.A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution.Protein simulation using coarse-grained two-bead multipole force field with polarizable water models.Force probe simulations using a hybrid scheme with virtual sites.Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s.Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.Simulation of macromolecular liquids with the adaptive resolution molecular dynamics technique.Evaluation of the hybrid resolution PACE model for the study of folding, insertion, and pore formation of membrane associated peptides.Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments.A multiscale approach to model hydrogen bonding: The case of polyamide.Mixing coarse-grained and fine-grained water in molecular dynamics simulations of a single systemOpen boundary molecular dynamicsComputer Simulations of Soft Matter: Linking the ScalesA Review of Multiscale Computational Methods in Polymeric MaterialsComputational Approaches for Studying Drug Binding KineticsSystematic coarse-graining methods for soft matter simulations – a reviewSTOCK: Structure mapper and online coarse-graining kit for molecular simulations
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Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
description
im Juni 2011 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published on 15 April 2011
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2011
@uk
name
Hybrid simulations: combining ...... rce fields using virtual sites
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Hybrid simulations: combining ...... rce fields using virtual sites
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type
label
Hybrid simulations: combining ...... rce fields using virtual sites
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Hybrid simulations: combining ...... rce fields using virtual sites
@nl
prefLabel
Hybrid simulations: combining ...... rce fields using virtual sites
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Hybrid simulations: combining ...... rce fields using virtual sites
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P2093
P2860
P356
P1476
Hybrid simulations: combining ...... rce fields using virtual sites
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P2093
Andrzej J Rzepiela
Christine Peter
Martti Louhivuori
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P304
10437-10448
P356
10.1039/C0CP02981E
P407
P577
2011-04-15T00:00:00Z