(Q41616028)

5 October 2017

title

Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations (English)

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5 October 2017

McCarrick MA

1

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5 October 2017

Kollman PA

series ordinal

2

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5 October 2017

language of work or name

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1 March 1999

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Journal of Computer - Aided Molecular Design

5 October 2017

published in

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5 October 2017

volume

13

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5 October 2017

issue

2

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5 October 2017

page(s)

109-121

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Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design

5 October 2017

cites work

1 reference

12 December 2020

Relative differences in the binding free energies of human immunodeficiency virus 1 protease inhibitors: a thermodynamic cycle-perturbation approach

1 reference

12 December 2020

Structure of complex of synthetic HIV-1 protease with a substrate-based inhibitor at 2.3 A resolution

1 reference

12 December 2020

Free energy calculations of the mutation of Ile96-->Ala in barnase: contributions to the difference in stability.

1 reference

12 December 2020

Lipophilic, acid-stable, adenosine deaminase-activated anti-HIV prodrugs for central nervous system delivery. 3. 6-Amino prodrugs of 2'-beta-fluoro-2',3'-dideoxyinosine

1 reference

12 December 2020

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease

1 reference

12 December 2020

Application of free energy simulations to the binding of a transition-state-analogue inhibitor to HTV protease

1 reference

12 December 2020

Relative binding free energies of peptide inhibitors of HIV-1 protease: the influence of the active site protonation state

1 reference

12 December 2020

Free energy component analysis: application to the "Z-phobicity" of A-T base pairs

1 reference

12 December 2020

X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor

1 reference

12 December 2020

Determination of the relative binding free energies of peptide inhibitors to the HIV-1 protease

1 reference

12 December 2020

Use of molecular dynamics and free energy perturbation calculations in anti-human immunodeficiency virus drug design

1 reference

12 December 2020

Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor

1 reference

12 December 2020

Three-dimensional structure of aspartyl protease from human immunodeficiency virus HIV-1

1 reference

12 December 2020

Effect of hydroxyl group configuration in hydroxyethylamine dipeptide isosteres on HIV protease inhibition. Evidence for multiple binding modes

1 reference

12 December 2020

A synthetic HIV-1 protease inhibitor with antiviral activity arrests HIV-like particle maturation

1 reference

12 December 2020

Conserved folding in retroviral proteases: crystal structure of a synthetic HIV-1 protease

1 reference

12 December 2020

Free energy via molecular simulation: applications to chemical and biomolecular systems

1 reference

12 December 2020

Identifiers

DOI

10.1023/A:1008044721715

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journals/jcamd/McCarrickK99

5 October 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1015100175

0 references

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