(Q46164687)

English

The application of three approximate free energy calculations methods to structure based ligand design: trypsin and its complex with inhibitors

scientific article published in May 1998

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

The application of three approximate free energy calculations methods to structure based ligand design: trypsin and its complex with inhibitors (English)

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

author name string

R J Radmer

1

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

P A Kollman

2

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

publication date

1 May 1998

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

Journal of Computer - Aided Molecular Design

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

12

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

3

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

215-227

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

https://scigraph.springernature.com/pub.10.1023/a:1007905722422

0 references

Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations.

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Episelection: novel Ki approximately nanomolar inhibitors of serine proteases selected by binding or chemistry on an enzyme surface

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Peptide mimetics as enzyme inhibitors: use of free energy perturbation calculations to evaluate isosteric replacement for amide bonds in a potent HIV protease inhibitor.

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Can one predict protein stability? An attempt to do so for residue 133 of T4 lysozyme using a combination of free energy derivatives, PROFEC, and free energy perturbation methods

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Electronic effects in the interaction of para-substituted benzamidines with trypsin: the involvement of the pi-electronic density at the central atom of the substituent in binding

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The role of computer simulation techniques in protein engineering

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Conic: a fast renderer for space-filling molecules with shadows

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/9749366

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1023/A:1007905722422

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

DBLP publication ID

journals/jcamd/RadmerK98

1 reference

DBLP Dataset 2021-01-02

28 January 2021

Dimensions Publication ID

0 references

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

20 December 2017

http://europepmc.org/abstract/MED/9749366

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