Computational combinatorial ligand design: application to human alpha-thrombin (Q52418847)

1 May 2018

title

Computational combinatorial ligand design: application to human alpha-thrombin (English)

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1 May 2018

author name string

A Caflisch

series ordinal

1

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1 May 2018

publication date

1 October 1996

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1 May 2018

Journal of Computer - Aided Molecular Design

language of work or name

English

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published in

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1 May 2018

volume

10

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1 May 2018

issue

5

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1 May 2018

page(s)

372-396

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1 May 2018

Design and synthesis of potent and highly selective thrombin inhibitors

cites work

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12 December 2020

Synthetic low-molecular weight thrombin inhibitors: molecular design and pharmacological profile

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Structure-Based Strategies for Drug Design and Discovery

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pKa's of ionizable groups in proteins: atomic detail from a continuum electrostatic model

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D-PHE-PRO-ARGCH2Cl-A selective affinity label for thrombin

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Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries

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Molecular dynamics simulations in biology

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Functionality map analysis of the active site cleft of human thrombin

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Structures of larger proteins in solution: three- and four-dimensional heteronuclear NMR spectroscopy

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MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry

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Functionality maps of binding sites: A multiple copy simultaneous search method

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Calculation of the electric potential in the active site cleft due to alpha-helix dipoles

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Calculation of the total electrostatic energy of a macromolecular system: solvation energies, binding energies, and conformational analysis

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Application of the three-dimensional structures of protein target molecules in structure-based drug design

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Comparative modeling methods: application to the family of the mammalian serine proteases

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Classical electrostatics in biology and chemistry

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Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors

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Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors

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Structure of a retro-binding peptide inhibitor complexed with human alpha-thrombin

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Molecular basis for the inhibition of human alpha-thrombin by the macrocyclic peptide cyclotheonamide A

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Crystallographic and molecular modeling studies on trypanosomal triosephosphate isomerase: a critical assessment of the predicted and observed structures of the complex with 2-phosphoglycerate

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Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase

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Hydrophobic bonding and accessible surface area in proteins

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GroupBuild: a fragment-based method for de novo drug design

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The interpretation of protein structures: Estimation of static accessibility

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Refined structure of the Hirudin-thrombin complex

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Kinetic and crystallographic studies of thrombin with Ac-(D)Phe-Pro-boroArg-OH and its lysine, amidine, homolysine, and ornithine analogs

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Polar hydrogen positions in proteins: Empirical energy placement and neutron diffraction comparison

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Applications of combinatorial technologies to drug discovery. 2. Combinatorial organic synthesis, library screening strategies, and future directions

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NMR studies of molecular complexes as a tool in drug design

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The refined 1.9 A crystal structure of human alpha-thrombin: interaction with D-Phe-Pro-Arg chloromethylketone and significance of the Tyr-Pro-Pro-Trp insertion segment

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Comparative protein modelling by satisfaction of spatial restraints

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Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics program

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https://opencitations.net/index/api/v1/references/10.1007/BF00124471

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

30 November 2025

1 reference

https://opencitations.net/index/api/v1/references/10.1007/BF00124471

Note on Exchange Phenomena in the Thomas Atom

30 November 2025

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https://opencitations.net/index/api/v1/references/10.1007/BF00124471

Semianalytical treatment of solvation for molecular mechanics and dynamics

30 November 2025

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https://opencitations.net/index/api/v1/references/10.1007/BF00124471

30 November 2025

Identifiers

DOI

10.1007/BF00124471

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1 May 2018

journals/jcamd/Caflisch96

DBLP publication ID

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DBLP Dataset 2021-01-02

28 January 2021

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1 May 2018