An improved relaxed complex scheme for receptor flexibility in computer-aided drug design (Q36838120)

16 August 2017

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design (English)

1 reference

16 August 2017

3

J Andrew McCammon

1 reference

16 August 2017

Rommie E Amaro

1

1 reference

PMCID

2516539

16 August 2017

Riccardo Baron

series ordinal

2

1 reference

16 August 2017

15 January 2008

1 reference

Journal of Computer - Aided Molecular Design

16 August 2017

1 reference

16 August 2017

22

1 reference

16 August 2017

9

1 reference

16 August 2017

693-705

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-007-9159-2

16 August 2017

0 references

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Functional and structural insights revealed by molecular dynamics simulations of an essential RNA editing ligase in Trypanosoma brucei

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Molecular dynamics: survey of methods for simulating the activity of proteins

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Structure-based development of target-specific compound libraries

29 September 2017

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Novel procedure for modeling ligand/receptor induced fit effects.

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Scalable molecular dynamics with NAMD

29 September 2017

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Accounting for global protein deformability during protein-protein and protein-ligand docking

29 September 2017

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The GROMOS software for biomolecular simulation: GROMOS05.

29 September 2017

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Comparing protein-ligand docking programs is difficult.

29 September 2017

1 reference

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Free energies of ligand binding for structurally diverse compounds

29 September 2017

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Evolutionary profiles from the QR factorization of multiple sequence alignments

29 September 2017

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

29 September 2017

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Virtual screening of human 5-aminoimidazole-4-carboxamide ribonucleotide transformylase against the NCI diversity set by use of AutoDock to identify novel nonfolate inhibitors

29 September 2017

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Docking and scoring in virtual screening for drug discovery: methods and applications

29 September 2017

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High resolution crystal structure of a key editosome enzyme from Trypanosoma brucei: RNA editing ligase 1.

29 September 2017

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Binding affinity prediction with different force fields: examination of the linear interaction energy method

29 September 2017

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Discovery of a novel binding trench in HIV integrase.

29 September 2017

1 reference

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The many roles of computation in drug discovery

29 September 2017

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On the evolution of structure in aminoacyl-tRNA synthetases

29 September 2017

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Binding site characteristics in structure-based virtual screening: evaluation of current docking tools

29 September 2017

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Molecular recognition and docking algorithms

29 September 2017

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A review of protein-small molecule docking methods

29 September 2017

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Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors

29 September 2017

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Guiding molecules towards drug-likeness.

29 September 2017

1 reference

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Protein flexibility and computer-aided drug design

29 September 2017

1 reference

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Protein flexibility and drug design: how to hit a moving target.

29 September 2017

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Ligand binding affinities from MD simulations.

29 September 2017

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Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Multiple diverse ligands binding at a single protein site: a matter of pre-existing populations

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Developing a dynamic pharmacophore model for HIV-1 integrase.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Chemoinformatics - predicting the physicochemical properties of 'drug-like' molecules

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Introduction of novel substrate oxidation into cytochrome c peroxidase by cavity complementation: oxidation of 2-aminothiazole and covalent modification of the enzyme

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

The statistical-thermodynamic basis for computation of binding affinities: a critical review

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Rapid non-empirical approaches for estimating relative binding free energies

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

VMD: visual molecular dynamics

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

The role of aspartate-235 in the binding of cations to an artificial cavity at the radical site of cytochrome c peroxidase

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Small molecule binding to an artificially created cavity at the active site of cytochrome c peroxidase

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Theoretical calculation of relative binding affinity in host-guest systems

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Multiple protein sequence alignment from tertiary structure comparison: assignment of global and residue confidence levels

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Dynamics, hydration, and motional averaging of a loop-gated artificial protein cavity: the W191G mutant of cytochrome c peroxidase in water as revealed by molecular dynamics simulations

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Determinants of ligand binding to cAMP-dependent protein kinase.

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Computational approaches to molecular recognition.

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

23 Theoretical calculations of relative affinities of binding

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Critical evaluation of methods to incorporate entropy loss upon binding in high-throughput docking.

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Critical assessment of the automated AutoDock as a new docking tool for virtual screening.

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Representing receptor flexibility in ligand docking through relevant normal modes.

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Principles of carbopeptoid folding: a molecular dynamics simulation study

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Single-step perturbations to calculate free energy differences from unphysical reference states: limits on size, flexibility, and character

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Computational drug design accommodating receptor flexibility: the relaxed complex scheme

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Why is it so difficult to simulate entropies, free energies, and their differences?

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

An RNA ligase essential for RNA editing and survival of the bloodstream form of Trypanosoma brucei

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

An improved nucleic acid parameter set for the GROMOS force field

11 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2516539

Folding-unfolding thermodynamics of a beta-heptapeptide from equilibrium simulations

20 September 2018

1 reference

12 December 2020

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling

1 reference

12 December 2020

Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients

1 reference

12 December 2020

Incorporating protein flexibility in structure-based drug discovery: using HIV-1 protease as a test case

1 reference

12 December 2020

Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein

1 reference

12 December 2020

Computational sampling of a cryptic drug binding site in a protein receptor: explicit solvent molecular dynamics and inhibitor docking to p38 MAP kinase

1 reference

12 December 2020

Energetics of codon-anticodon recognition on the small ribosomal subunit

1 reference

12 December 2020

Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functions

1 reference

12 December 2020

Computational Analysis of the Mechanism and Thermodynamics of Inhibition of Phosphodiesterase 5A by Synthetic Ligands

1 reference

12 December 2020

Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis

1 reference

12 December 2020

A new method for predicting binding affinity in computer-aided drug design

1 reference

12 December 2020

10.1007/S10822-007-9159-2

Identifiers

DOI

1 reference

16 August 2017

journals/jcamd/AmaroBM08

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

16 August 2017

1 reference

PMCID

2516539