(Q41998223)

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Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target

scientific article published on May 2011

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scholarly article

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target (English)

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

author name string

Katie L Whalen

1

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

Kevin M Chang

2

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

M Ashley Spies

3

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

publication date

1 May 2011

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

Molecular Informatics

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

30

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

5

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

459-471

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

Exploiting Enzyme Plasticity in Virtual Screening: High Efficiency Inhibitors of Glutamate Racemase

1 reference

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1 reference

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Single-molecule pulling simulations can discern active from inactive enzyme inhibitors

1 reference

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Towards accurate free energy calculations in ligand protein-binding studies

1 reference

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1 reference

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1 reference

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

1 reference

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Efficient drug lead discovery and optimization

1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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1 reference

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Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials

1 reference

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1 reference

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Substrate-induced conformational changes in Bacillus subtilis glutamate racemase and their implications for drug discovery.

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Evolutionary profiles derived from the QR factorization of multiple structural alignments gives an economy of information.

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Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

1 reference

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FlexE: efficient molecular docking considering protein structure variations.

1 reference

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Steered molecular dynamics and mechanical functions of proteins

1 reference

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Unfolding of titin immunoglobulin domains by steered molecular dynamics simulation

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Identifiers

10.1002/MINF.201100014

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

15 October 2017

ResearchGate publication ID

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