Intermolecular modeling methods in drug design/modeling the mechanism of peptide cleavage by thermolysin

Graham M. Smith; David G. Hangauer; Joseph D. Andose; Bruce L. Bush; Eugene M. Fluder; Peter Gund; Eugene F. Mcintyre

doi:10.1177/009286158401800206

Intermolecular modeling methods in drug design/modeling the mechanism of peptide cleavage by thermolysin

Graham M. Smith
, David G. Hangauer
, Joseph D. Andose
, Bruce L. Bush
, Eugene M. Fluder
, Peter Gund
, Eugene F. Mcintyre

Chemistry

Merck

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

As an outgrowth of our small molecule modeling effort, we have begun to develop a large molecule modeling system. This new effort centers around a VAX 11/780 coupled to an Evans and Sutherland Color Multi-Picture system. The software currently available is A. Jones' FRODO program for display and manipulation, M. Connolly's SURFACE program, A. Hagler's VFF energy calculation program, and a variety of small programs written in-house. The structure and capabilities of this system will be described. An application of the system to studying the mechanism of peptide cleavage by the zinc endopeptidase thermolysin will be presented. This investigation has led us to suggest a number of modifications to the previously proposed mechanism and offers a rationalization for published substrate data.

Original language	English
Pages (from-to)	167-178
Number of pages	12
Journal	Therapeutic Innovation and Regulatory Science
Volume	18
Issue number	2
DOIs	https://doi.org/10.1177/009286158401800206
State	Published - Apr 1984

Keywords

Computational chemistry
Computer graphics
Mechanism
Merck Molecular Modeling System (MMMS)
Thermolysin
Zinc peptidase

Access to Document

10.1177/009286158401800206

Cite this

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title = "Intermolecular modeling methods in drug design/modeling the mechanism of peptide cleavage by thermolysin",

abstract = "As an outgrowth of our small molecule modeling effort, we have begun to develop a large molecule modeling system. This new effort centers around a VAX 11/780 coupled to an Evans and Sutherland Color Multi-Picture system. The software currently available is A. Jones' FRODO program for display and manipulation, M. Connolly's SURFACE program, A. Hagler's VFF energy calculation program, and a variety of small programs written in-house. The structure and capabilities of this system will be described. An application of the system to studying the mechanism of peptide cleavage by the zinc endopeptidase thermolysin will be presented. This investigation has led us to suggest a number of modifications to the previously proposed mechanism and offers a rationalization for published substrate data.",

keywords = "Computational chemistry, Computer graphics, Mechanism, Merck Molecular Modeling System (MMMS), Thermolysin, Zinc peptidase",

author = "Smith, \{Graham M.\} and Hangauer, \{David G.\} and Andose, \{Joseph D.\} and Bush, \{Bruce L.\} and Fluder, \{Eugene M.\} and Peter Gund and Mcintyre, \{Eugene F.\}",

year = "1984",

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doi = "10.1177/009286158401800206",

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pages = "167--178",

journal = "Therapeutic Innovation and Regulatory Science",

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T1 - Intermolecular modeling methods in drug design/modeling the mechanism of peptide cleavage by thermolysin

AU - Smith, Graham M.

AU - Hangauer, David G.

AU - Andose, Joseph D.

AU - Bush, Bruce L.

AU - Fluder, Eugene M.

AU - Gund, Peter

AU - Mcintyre, Eugene F.

PY - 1984/4

Y1 - 1984/4

N2 - As an outgrowth of our small molecule modeling effort, we have begun to develop a large molecule modeling system. This new effort centers around a VAX 11/780 coupled to an Evans and Sutherland Color Multi-Picture system. The software currently available is A. Jones' FRODO program for display and manipulation, M. Connolly's SURFACE program, A. Hagler's VFF energy calculation program, and a variety of small programs written in-house. The structure and capabilities of this system will be described. An application of the system to studying the mechanism of peptide cleavage by the zinc endopeptidase thermolysin will be presented. This investigation has led us to suggest a number of modifications to the previously proposed mechanism and offers a rationalization for published substrate data.

AB - As an outgrowth of our small molecule modeling effort, we have begun to develop a large molecule modeling system. This new effort centers around a VAX 11/780 coupled to an Evans and Sutherland Color Multi-Picture system. The software currently available is A. Jones' FRODO program for display and manipulation, M. Connolly's SURFACE program, A. Hagler's VFF energy calculation program, and a variety of small programs written in-house. The structure and capabilities of this system will be described. An application of the system to studying the mechanism of peptide cleavage by the zinc endopeptidase thermolysin will be presented. This investigation has led us to suggest a number of modifications to the previously proposed mechanism and offers a rationalization for published substrate data.

KW - Computational chemistry

KW - Computer graphics

KW - Mechanism

KW - Merck Molecular Modeling System (MMMS)

KW - Thermolysin

KW - Zinc peptidase

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DO - 10.1177/009286158401800206

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VL - 18

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JO - Therapeutic Innovation and Regulatory Science

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IS - 2

ER -

Intermolecular modeling methods in drug design/modeling the mechanism of peptide cleavage by thermolysin

Abstract

Keywords

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