Literature DB >> 18826912

Introduction. Biomolecular simulation.

Adrian J Mulholland1.   

Abstract

'Everything that living things do can be understood in terms of the jigglings and wigglings of atoms' as Richard Feynman provocatively stated nearly 50 years ago. But how can we 'see' this wiggling and jiggling and understand how it drives biology? Increasingly, computer simulations of biological macromolecules are helping to meet this challenge.

Mesh:

Year:  2008        PMID: 18826912      PMCID: PMC2586099          DOI: 10.1098/rsif.2008.0385.focus

Source DB:  PubMed          Journal:  J R Soc Interface        ISSN: 1742-5662            Impact factor:   4.118


  40 in total

Review 1.  The many roles of computation in drug discovery.

Authors:  William L Jorgensen
Journal:  Science       Date:  2004-03-19       Impact factor: 47.728

Review 2.  Protein structural transitions and their functional role.

Authors:  Martin Karplus; Yi Qin Gao; Jianpeng Ma; Arjan van der Vaart; Wei Yang
Journal:  Philos Trans A Math Phys Eng Sci       Date:  2005-02-15       Impact factor: 4.226

3.  Atomic description of an enzyme reaction dominated by proton tunneling.

Authors:  Laura Masgrau; Anna Roujeinikova; Linus O Johannissen; Parvinder Hothi; Jaswir Basran; Kara E Ranaghan; Adrian J Mulholland; Michael J Sutcliffe; Nigel S Scrutton; David Leys
Journal:  Science       Date:  2006-04-14       Impact factor: 47.728

4.  Linking protein structure and dynamics to catalysis: the role of hydrogen tunnelling.

Authors:  Judith P Klinman
Journal:  Philos Trans R Soc Lond B Biol Sci       Date:  2006-08-29       Impact factor: 6.237

5.  Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems.

Authors:  Mats H M Olsson; Janez Mavri; Arieh Warshel
Journal:  Philos Trans R Soc Lond B Biol Sci       Date:  2006-08-29       Impact factor: 6.237

Review 6.  Electrostatic basis for enzyme catalysis.

Authors:  Arieh Warshel; Pankaz K Sharma; Mitsunori Kato; Yun Xiang; Hanbin Liu; Mats H M Olsson
Journal:  Chem Rev       Date:  2006-08       Impact factor: 60.622

Review 7.  QM/MM studies of enzymes.

Authors:  Hans Martin Senn; Walter Thiel
Journal:  Curr Opin Chem Biol       Date:  2007-02-16       Impact factor: 8.822

8.  An efficient method for the calculation of quantum mechanics/molecular mechanics free energies.

Authors:  Christopher J Woods; Frederick R Manby; Adrian J Mulholland
Journal:  J Chem Phys       Date:  2008-01-07       Impact factor: 3.488

Review 9.  Biomolecular simulation and modelling: status, progress and prospects.

Authors:  Marc W van der Kamp; Katherine E Shaw; Christopher J Woods; Adrian J Mulholland
Journal:  J R Soc Interface       Date:  2008-12-06       Impact factor: 4.118

10.  Destabilization of DNA duplexes by oxidative damage at guanine: implications for lesion recognition and repair.

Authors:  Supat Jiranusornkul; Charles A Laughton
Journal:  J R Soc Interface       Date:  2008-12-06       Impact factor: 4.118

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  2 in total

1.  Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field.

Authors:  Syed Tarique Moin; Thomas S Hofer; Rabia Sattar; Zaheer Ul-Haq
Journal:  Eur Biophys J       Date:  2011-03-01       Impact factor: 1.733

2.  BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations.

Authors:  Genís Bayarri; Pau Andrio; Adam Hospital; Modesto Orozco; Josep Lluís Gelpí
Journal:  Nucleic Acids Res       Date:  2022-05-26       Impact factor: 19.160

  2 in total

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