Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine (Q42186848)

18 October 2017

title

Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine (English)

1 reference

18 October 2017

3

John Z H Zhang

1 reference

18 October 2017

Jinfeng Liu

1

1 reference

18 October 2017

Xiao He

series ordinal

2

1 reference

18 October 2017

language of work or name

1 reference

20 September 2014

1 reference

Journal of Molecular Modeling

18 October 2017

published in

1 reference

18 October 2017

volume

20

1 reference

18 October 2017

issue

10

1 reference

18 October 2017

page(s)

2451

1 reference

Quantum computational analysis for drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations

18 October 2017

cites work

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Crystal structure at 3.5 A resolution of HIV-1 reverse transcriptase complexed with an inhibitor

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Molecular targets for AIDS therapy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

The Y181C mutant of HIV-1 reverse transcriptase resistant to nonnucleoside reverse transcriptase inhibitors alters the size distribution of RNase H cleavages

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) for the treatment of human immunodeficiency virus type 1 (HIV-1) infections: strategies to overcome drug resistance development

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Energetics of mutation-induced changes in potency of lersivirine against HIV-1 reverse transcriptase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Human immunodeficiency virus type 1 mutants resistant to nonnucleoside inhibitors of reverse transcriptase arise in tissue culture

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Validation of a model for the complex of HIV-1 reverse transcriptase with nonnucleoside inhibitor TMC125.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Resistance of clinical isolates of human immunodeficiency virus to antiretroviral agents

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

L-743, 726 (DMP-266): a novel, highly potent nonnucleoside inhibitor of the human immunodeficiency virus type 1 reverse transcriptase

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Design strategies of novel NNRTIs to overcome drug resistance

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Synthesis and biological evaluation of phosphonate analogues of nevirapine

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Estimation of binding affinities for HEPT and nevirapine analogues with HIV-1 reverse transcriptase via Monte Carlo simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Prediction of activity for nonnucleoside inhibitors with HIV-1 reverse transcriptase based on Monte Carlo simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Molecular caps for full quantum mechanical computation of peptide–water interaction energy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Quantum mechanical map for protein-ligand binding with application to beta-trypsin/benzamidine complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Quantum study of mutational effect in binding of efavirenz to HIV-1 RT.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Divide-and-Conquer Hartree-Fock Calculations on Proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force field.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Exploring protein native states and large-scale conformational changes with a modified generalized born model

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

The Amber biomolecular simulation programs

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Automatic atom type and bond type perception in molecular mechanical calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Development and testing of a general amber force field

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Approximate atomic surfaces from linear combinations of pairwise overlaps (LCPO)

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Non-nucleoside inhibitors of HIV-1 reverse transcriptase: molecular modeling and x-ray structure investigations

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

New developments in anti-HIV chemotherapy

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

Discovery of novel pyridazinylthioacetamides as potent HIV-1 NNRTIs using a structure-based bioisosterism approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

The normal-mode entropy in the MM/GBSA method: effect of system truncation, buffer region, and dielectric constant

21 January 2018

1 reference

https://api.crossref.org/works/10.1007/S00894-014-2451-X

21 January 2018

1 reference

12 December 2020

A new method for direct calculation of total energy of protein

1 reference

12 December 2020

Mechanisms of HIV-1 drug resistance to nucleoside and non-nucleoside reverse transcriptase inhibitors

1 reference

12 December 2020

Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA.

1 reference

12 December 2020

Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs

1 reference

12 December 2020

Functional analysis of HIV-1 reverse transcriptase amino acids involved in resistance to multiple nonnucleoside inhibitors

1 reference

12 December 2020

Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules

1 reference

12 December 2020

Nevirapine resistance mutations of human immunodeficiency virus type 1 selected during therapy

1 reference

12 December 2020

10.1007/S00894-014-2451-X

Identifiers

DOI

1 reference

18 October 2017

1 reference