An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
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Induced effects of sodium ions on dopaminergic G-protein coupled receptorsMultilevel Precision-Based Rational Design of Chemical Inhibitors Targeting the Hydrophobic Cleft of Toxoplasma gondii Apical Membrane Antigen 1 (AMA1)GPU-accelerated molecular modeling coming of ageBinding Site Configurations Probe the Structure and Dynamics of the Zinc Finger of NEMO (NF-κB Essential Modulator).Kinetic characterization of the critical step in HIV-1 protease maturationDual anti-inflammatory and selective inhibition mechanism of leukotriene A4 hydrolase/aminopeptidase: insights from comparative molecular dynamics and binding free energy analyses.Fast Analysis of Molecular Dynamics Trajectories with Graphics Processing Units-Radial Distribution Function HistogrammingMOIL-opt: Energy-Conserving Molecular Dynamics on a GPU/CPU systemToward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born.Per-residue energy decomposition pharmacophore model to enhance virtual screening in drug discovery: a study for identification of reverse transcriptase inhibitors as potential anti-HIV agentsImportance of long-time simulations for rare event sampling in zinc finger proteinsFragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions.Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effectsTo milliseconds and beyond: challenges in the simulation of protein folding.The Melibiose Transporter of Escherichia coli: CRITICAL CONTRIBUTION OF LYS-377 TO THE STRUCTURAL ORGANIZATION OF THE INTERACTING SUBSTRATE BINDING SITES.All-Atom MD Predicts Magnesium-Induced Hairpin in Chemically Perturbed RNA Analog of F10 Therapeutic.Tailored-pharmacophore model to enhance virtual screening and drug discovery: a case study on the identification of potential inhibitors against drug-resistant Mycobacterium tuberculosis (3R)-hydroxyacyl-ACP dehydratases.Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis.Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations.Molecular Dynamics Simulations Using Graphics Processing Units.Visualizing ensembles in structural biology.In Silico Characterization of the Binding Affinity of Dendrimers to Penicillin-Binding Proteins (PBPs): Can PBPs be Potential Targets for Antibacterial Dendrimers?Differential flap dynamics in l,d-transpeptidase2 from mycobacterium tuberculosis revealed by molecular dynamics.Mechanism of Inhibition of Hsp90 Dimerization by Gyrase B Inhibitor Coumermycin A1 (C-A1) Revealed by Molecular Dynamics Simulations and Thermodynamic Calculations.Dynamic features of apo and bound HIV-Nef protein reveal the anti-HIV dimerization inhibition mechanism.How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study.Probing the intermolecular interactions of PPARγ-LBD with polyunsaturated fatty acids and their anti-inflammatory metabolites to infer most potential binding moieties.An integrated molecular dynamics, principal component analysis and residue interaction network approach reveals the impact of M184V mutation on HIV reverse transcriptase resistance to lamivudine.Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.Kinetic modulation of a disordered protein domain by phosphorylation.Hybrid Receptor-Bound/MM-GBSA-Per-residue Energy-Based Pharmacophore Modelling: Enhanced Approach for Identification of Selective LTA4H Inhibitors as Potential Anti-inflammatory Drugs.GPU-accelerated molecular mechanics computations.Sliding Clamp of DNA Polymerase III as a Drug Target for TB Therapy: Comprehensive Conformational and Binding Analysis from Molecular Dynamic Simulations.Hybrid 2D/3D-quantitative structure-activity relationship and modeling studies perspectives of pepstatin A analogs as cathepsin D inhibitors.Uncovering Large-Scale Conformational Change in Molecular Dynamics without Prior Knowledge.Visualizing correlated motion with HDBSCAN clustering.Membrane cholesterol effect on the 5-HT2A receptor: Insights into the lipid-induced modulation of an antipsychotic drug target.All-atom molecular dynamics comparison of disease-associated zinc fingers.Effects from metal ion in tumor endothelial marker 8 and anthrax protective antigen: BioLayer Interferometry experiment and molecular dynamics simulation study.
P2860
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P2860
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
description
2009 nî lūn-bûn
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2009年の論文
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2009年学术文章
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2009年学术文章
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2009年学术文章
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2009年学术文章
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2009年学术文章
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2009年学术文章
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name
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
@en
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
@nl
type
label
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
@en
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
@nl
prefLabel
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
@en
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.
@nl
P356
P1476
An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware
@en
P2093
G De Fabritiis
M J Harvey
P304
P356
10.1021/CT900275Y
P577
2009-09-01T00:00:00Z