(Q41945251)

14 October 2017

Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach (English)

1 reference

14 October 2017

2

1 reference

14 October 2017

Art E Cho

1

1 reference

14 October 2017

Bruce J Berne

series ordinal

3

1 reference

14 October 2017

Richard Friesner

series ordinal

4

1 reference

14 October 2017

1 July 2005

1 reference

Journal of Computational Chemistry

14 October 2017

1 reference

14 October 2017

26

1 reference

14 October 2017

9

1 reference

14 October 2017

915-931

1 reference

The MPSim-Dock hierarchical docking algorithm: application to the eight trypsin inhibitor cocrystals.

14 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Improved protein-ligand docking using GOLD

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

High-throughput docking for lead generation

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Computational methods for biomolecular docking.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Prediction of new serine proteinase inhibitors

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Novel stereospecificity of the L-arabinose-binding protein

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Crystallographic data of an l-arabinose-binding protein from Escherichia coli

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Substrate specificity and affinity of a protein modulated by bound water molecules

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Structure-based strategies for drug design and discovery

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

CASP2 experiences with docking flexible ligands using FlexX.

5 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3920598

Inhibition of bovine β-trypsin, human α-thrombin and porcine pancreatic β-kallikrein-B by 4′,6-diamidino-2-phenylindole, 6-amidinoindole and benzamidine: a comparative thermodynamic and X-ray structural study

18 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/15841474

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1002/JCC.20222

1 reference

14 October 2017

journals/jcc/ChoGBF05

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

14 October 2017

PubMed publication ID

15841474

1 reference