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Virtual screening using molecular simulations.

Virtual screening using molecular simulations.

http://www.wikidata.org/entity/Q34975702

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Biomolecular electrostatics and solvation: a computational perspective Design and application of implicit solvent models in biomolecular simulations The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site Develop and test a solvent accessible surface area-based model in conformational entropy calculations dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking Old drug new use--amoxapine and its metabolites as potent bacterial β-glucuronidase inhibitors for alleviating cancer drug toxicity.Computational and Experimental Characterization of Patient Derived Mutations Reveal an Unusual Mode of Regulatory Spine Assembly and Drug Sensitivity in EGFR Kinase.B-cell-lineage immunogen design in vaccine development with HIV-1 as a case study Binding structures of tri-N-acetyl-β-glucosamine in hen egg white lysozyme using molecular dynamics with a polarizable force field.Study of the affinity between the protein kinase PKA and peptide substrates derived from kemptide using molecular dynamics simulations and MM/GBSA.Molecular docking simulations for macromolecularly imprinted polymers Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13L Molecular Mechanisms of Glutamine Synthetase Mutations that Lead to Clinically Relevant Pathologies.Protein side chain conformation predictions with an MMGBSA energy function.Elucidating binding modes of zuonin A enantiomers to JNK1 via in silico methods.Crystal Structure of StnA for the Biosynthesis of Antitumor Drug Streptonigrin Reveals a Unique Substrate Binding Mode.Classical electrostatics for biomolecular simulations.Latest developments in molecular docking: 2010-2011 in review.Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships.Advanced molecular dynamics simulation methods for kinase drug discovery.Molecular dynamics simulations provide insights into the substrate specificity of FAOX family members.Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study.Machine Learning Accelerates MD-based Binding-Pose Prediction between Ligands and Proteins.Complex long-distance effects of mutations that confer linezolid resistance in the large ribosomal subunit.A Continuum Poisson-Boltzmann Model for Membrane Channel Proteins.Recent Developments and Applications of the MMPBSA Method.A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors.Characterizing Structural Stability of Amyloid Motif Fibrils Mediated by Water Molecules.A fragment-based docking simulation for investigating peptide-protein bindings.A steered molecular dynamics mediated hit discovery for histone deacetylases.Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs.Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring.An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings.Molecular modeling of hair keratin/peptide complex: Using MM-PBSA calculations to describe experimental binding results Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies Biological applications of classical electrostatics methods Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation Computational Analysis for the Rational Design of Anti-Amyloid Beta (Aβ) Antibodies

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Virtual screening using molecular simulations.

http://www.wikidata.org/entity/Q34975702

description

2011 nî lūn-bûn

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2011 թուականի Ապրիլին հրատարակուած գիտական յօդուած

@hyw

2011 թվականի ապրիլին հրատարակված գիտական հոդված

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2011年の論文

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2011年学术文章

@wuu

2011年学术文章

@zh-cn

2011年学术文章

@zh-hans

2011年学术文章

@zh-my

2011年学术文章

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2011年學術文章

@yue

name

Virtual screening using molecular simulations.

@ast

Virtual screening using molecular simulations.

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Virtual screening using molecular simulations.

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type

label

Virtual screening using molecular simulations.

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Virtual screening using molecular simulations.

@en

Virtual screening using molecular simulations.

@nl

prefLabel

Virtual screening using molecular simulations.

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Virtual screening using molecular simulations.

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Virtual screening using molecular simulations.

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Virtual screening using molecular simulations.

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Chunli Yan

http://www.w3.org/2001/XMLSchema#string

Johnny C Wu

http://www.w3.org/2001/XMLSchema#string

Kevin N Dalby

http://www.w3.org/2001/XMLSchema#string

Michael B Gonzales

http://www.w3.org/2001/XMLSchema#string

Pengyu Ren

http://www.w3.org/2001/XMLSchema#string

Tianyi Yang

http://www.w3.org/2001/XMLSchema#string

Yuanfeng Wang

http://www.w3.org/2001/XMLSchema#string

P2860

Analytical molecular surface calculation

Trypsin specificity as elucidated by LIE calculations, X-ray structures, and association constant measurements

Comparison of simple potential functions for simulating liquid water

Very fast prediction and rationalization of pKa values for protein-ligand complexes

Non-Boltzmann thermodynamic integration (NBTI) for macromolecular systems: relative free energy of binding of trypsin to benzamidine and benzylamine

A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site

Recent developments in fragment-based drug discovery

Molecular docking and ligand specificity in fragment-based inhibitor discovery

The Amber biomolecular simulation programs

Comparison of multiple Amber force fields and development of improved protein backbone parameters

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1940-1951

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10.1002/PROT.23018

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6

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51049833

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21491494

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3092865

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