Computer aided molecular design with combined molecular modeling and group contribution

Peter Mathias Harper; Rafiqul Gani; Petr Kolar; Takeshi Ishikawa

doi:10.1016/S0378-3812(99)00089-8

Computer aided molecular design with combined molecular modeling and group contribution

Peter Mathias Harper, Rafiqul Gani, Petr Kolar, Takeshi Ishikawa

Department of Chemical and Biochemical Engineering

Mitsubishi Chemical Holdings Corporation

Research output: Contribution to journal › Conference article › Research › peer-review

Abstract

Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on the availability of suitable models for property prediction. A new CAMD methodology that addresses this issue by combining molecular modeling techniques with a traditional CAMD approach is presented. The new method includes a new molecular/atomic structure generation algorithm, a large collection of property estimation methods, and, a link to molecular modelling tools. Application of the new CAMD method is highlighted through two industrial examples. (C) 1999 Elsevier Science B.V. All rights reserved.

Original language	English
Journal	Fluid Phase Equilibria
Volume	158
Pages (from-to)	337-347
ISSN	0378-3812
DOIs	https://doi.org/10.1016/S0378-3812(99)00089-8
Publication status	Published - Jun 1999
Event	International Conference on Properties and Phase Equilibria for Product and Process Design - Noordwijkerhout, Netherlands Duration: 26 Apr 1998 → 1 May 1998 Conference number: 8

Conference

Conference	International Conference on Properties and Phase Equilibria for Product and Process Design
Number	8
Country/Territory	Netherlands
City	Noordwijkerhout
Period	26/04/1998 → 01/05/1998
Sponsor	Delft University of Technology, Shell Global Solutions International B.V., Unilever R&D

Keywords

group contribution
molecular modeling
CAMD
property prediction

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10.1016/S0378-3812(99)00089-8

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title = "Computer aided molecular design with combined molecular modeling and group contribution",

abstract = "Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on the availability of suitable models for property prediction. A new CAMD methodology that addresses this issue by combining molecular modeling techniques with a traditional CAMD approach is presented. The new method includes a new molecular/atomic structure generation algorithm, a large collection of property estimation methods, and, a link to molecular modelling tools. Application of the new CAMD method is highlighted through two industrial examples. (C) 1999 Elsevier Science B.V. All rights reserved. ",

keywords = "group contribution, molecular modeling, CAMD, property prediction",

author = "Harper, {Peter Mathias} and Rafiqul Gani and Petr Kolar and Takeshi Ishikawa",

year = "1999",

month = jun,

doi = "10.1016/S0378-3812(99)00089-8",

language = "English",

volume = "158",

pages = "337--347",

journal = "Fluid Phase Equilibria",

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note = "International Conference on Properties and Phase Equilibria for Product and Process Design ; Conference date: 26-04-1998 Through 01-05-1998",

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AU - Harper, Peter Mathias

AU - Gani, Rafiqul

AU - Kolar, Petr

AU - Ishikawa, Takeshi

N1 - Conference code: 8

PY - 1999/6

Y1 - 1999/6

N2 - Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on the availability of suitable models for property prediction. A new CAMD methodology that addresses this issue by combining molecular modeling techniques with a traditional CAMD approach is presented. The new method includes a new molecular/atomic structure generation algorithm, a large collection of property estimation methods, and, a link to molecular modelling tools. Application of the new CAMD method is highlighted through two industrial examples. (C) 1999 Elsevier Science B.V. All rights reserved.

AB - Computer-aided molecular design (CAMD) provides a means for determining molecules or mixtures of molecules (CAMMD) having a desirable set of physicochemical properties. The application range of CAMD is restricted due to limitations on the complexity of the generated molecular structures and on the availability of suitable models for property prediction. A new CAMD methodology that addresses this issue by combining molecular modeling techniques with a traditional CAMD approach is presented. The new method includes a new molecular/atomic structure generation algorithm, a large collection of property estimation methods, and, a link to molecular modelling tools. Application of the new CAMD method is highlighted through two industrial examples. (C) 1999 Elsevier Science B.V. All rights reserved.

KW - group contribution

KW - molecular modeling

KW - CAMD

KW - property prediction

U2 - 10.1016/S0378-3812(99)00089-8

DO - 10.1016/S0378-3812(99)00089-8

M3 - Conference article

SN - 0378-3812

VL - 158

SP - 337

EP - 347

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

T2 - International Conference on Properties and Phase Equilibria for Product and Process Design

Y2 - 26 April 1998 through 1 May 1998

ER -

Computer aided molecular design with combined molecular modeling and group contribution

Abstract

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Keywords

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