Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
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Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhAEvaluation of solvation free energies for small molecules with the AMOEBA polarizable force fieldModern Technologies of Solution Nuclear Magnetic Resonance Spectroscopy for Three-dimensional Structure Determination of Proteins Open Avenues for Life ScientistsMetal Ion Modeling Using Classical MechanicsAssessment of refinement of template-based models in CASP11.FF12MC: A revised AMBER forcefield and new protein simulation protocol.Experimental conformational energy maps of proteins and peptides.Data including GROMACS input files for atomistic molecular dynamics simulations of mixed, asymmetric bilayers including molecular topologies, equilibrated structures, and force field for lipids compatible with OPLS-AA parameters.The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningFurther along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical ModelTopologies, structures and parameter files for lipid simulations in GROMACS with the OPLS-aa force field: DPPC, POPC, DOPC, PEPC, and cholesterolMultiscale implementation of infinite-swap replica exchange molecular dynamics.Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters.Hierarchical atom type definitions and extensible all-atom force fields.Promiscuous antibodies characterised by their physico-chemical properties: From sequence to structure and back.Perspective: Echoes in 2D-Raman-THz spectroscopy.Performance of Protein-Ligand Force Fields for the Flavodoxin-Flavin Mononucleotide System.Insights into enzyme point mutation effect by molecular simulation: phenylethylamine oxidation catalyzed by monoamine oxidase A.The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.The cellular membrane as a mediator for small molecule interaction with membrane proteins.Insights from the predicted structural analysis of carborane substituted withaferin A with Indoleamine - 2,3-dioxygenase as a potent inhibitor.General van der Waals potential for common organic molecules.Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.Calculating binding free energies of host-guest systems using the AMOEBA polarizable force field.Assessment of the model refinement category in CASP12.Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.The Photosystem II Subunit S under Stress.Finding the needle in the haystack: towards solving the protein-folding problem computationally.Force field development and simulations of intrinsically disordered proteins.Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.Nonpolar Solvation Free Energy from Proximal Distribution Functions.Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization.Molecular Modeling and Dynamic Simulation of Arabidopsis Thaliana Carotenoid Cleavage Dioxygenase Gene: A Comparison with Bixa orellana and Crocus Sativus.LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands.Elucidating Mechanisms of Molecular Recognition Between Human Argonaute and miRNA Using Computational Approaches.Improved Treatment of Nucleosides and Nucleotides in the OPLS-AA Force Field.Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase.
P2860
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P2860
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
@ast
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
@en
type
label
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
@ast
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
@en
prefLabel
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
@ast
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
@en
P2860
P356
P1476
Improved Peptide and Protein Torsional Energetics with the OPLSAA Force Field.
@en
P2093
Julian Tirado-Rives
Michael J Robertson
P2860
P304
P356
10.1021/ACS.JCTC.5B00356
P577
2015-06-01T00:00:00Z