Biomolecular simulation and modelling: status, progress and prospects

Marc W van der Kamp; Katherine E Shaw; Christopher J Woods; Adrian J Mulholland

doi:10.1098/rsif.2008.0105.focus

Biomolecular simulation and modelling: status, progress and prospects

Marc W van der Kamp, Katherine E Shaw, Christopher J Woods, Adrian J Mulholland

Research output: Contribution to journal › Article (Academic Journal) › peer-review

82 Citations (Scopus)

Abstract

Molecular simulation is increasingly demonstrating its practical value in the investigation of biological systems. Computational modelling of biomolecular systems is an exciting and rapidly developing area, which is expanding significantly in scope. A range of simulation methods has been developed that can be applied to study a wide variety of problems in structural biology and at the interfaces between physics, chemistry and biology. Here, we give an overview of methods and some recent developments in atomistic biomolecular simulation. Some recent applications and theoretical developments are highlighted.

Original language	English
Pages (from-to)	S173-90
Journal	Journal of the Royal Society Interface
Volume	5 Suppl 3
DOIs	https://doi.org/10.1098/rsif.2008.0105.focus
Publication status	Published - 6 Dec 2008

Keywords

Quantum Theory
Computer Simulation
Molecular Biology
Models, Molecular
Enzymes
Computational Biology

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COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE
Mulholland, A. J. (Principal Investigator)
1/10/08 → 1/04/14
Project: Research

Cite this

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abstract = "Molecular simulation is increasingly demonstrating its practical value in the investigation of biological systems. Computational modelling of biomolecular systems is an exciting and rapidly developing area, which is expanding significantly in scope. A range of simulation methods has been developed that can be applied to study a wide variety of problems in structural biology and at the interfaces between physics, chemistry and biology. Here, we give an overview of methods and some recent developments in atomistic biomolecular simulation. Some recent applications and theoretical developments are highlighted.",

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AU - Woods, Christopher J

AU - Mulholland, Adrian J

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Y1 - 2008/12/6

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AB - Molecular simulation is increasingly demonstrating its practical value in the investigation of biological systems. Computational modelling of biomolecular systems is an exciting and rapidly developing area, which is expanding significantly in scope. A range of simulation methods has been developed that can be applied to study a wide variety of problems in structural biology and at the interfaces between physics, chemistry and biology. Here, we give an overview of methods and some recent developments in atomistic biomolecular simulation. Some recent applications and theoretical developments are highlighted.

KW - Quantum Theory

KW - Computer Simulation

KW - Molecular Biology

KW - Models, Molecular

KW - Enzymes

KW - Computational Biology

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DO - 10.1098/rsif.2008.0105.focus

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SP - S173-90

JO - Journal of the Royal Society Interface

JF - Journal of the Royal Society Interface

ER -

Biomolecular simulation and modelling: status, progress and prospects

Abstract

Keywords

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Projects

COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE

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