Dr. Martin Peters
Dr. Martin Peters
PhD
Computational Scientist
E-mail:
Tel: +353 1 5241608 (ext. 39)
Martin studied computational chemistry at University of Dublin, Trinity College (Moderatorship in Computational Chemistry (B.A. with honors)) graduating in 2002. Following this he worked on the application of semiempirical quantum mechanics to structure-based drug design with Prof. Kenneth Merz at the Pennsylvania State University and the University of Florida receiving his Ph.D. in 2007. Then he returned to TCD to take an IRCSET fellowship and worked in the Molecular Design Group directed by Dr. David Lloyd where he ported serial workflows on HPC systems.
Martin joined ICHEC as a computational scientist in 2010 and works closely with scientists in the computational chemistry/life science fields. He is also responsible for co-ordinating ICHEC's User Support activities (in support of the National HPC Service), which includes the management of the helpdesk and the resource application process, creation of technical documentation, users, groups and consortia support. He also liaises with the ICHEC Users Council.
On a European level Martin leads the Dissemination & Outreach work package of the FP7 funded PRACE-3IP project. PRACE or the Partnership For Advanced Computing in Europe is a pan-European collaboration of 26 partners and PRACE-3IP is the third implementation phase with a budget of €26.4M with €19M contributed from the EC. This work involves managing over 110 person months of effort to deliver the results of the project to all target groups in the form of printed media and web content, to plan and host booths at international exhibitions, and to run various outreach programmes including the Summer of HPC.
Publications (2003-2013):
- Daniel K. Nevin, Martin B. Peters, Giorgio Carta, Darren Fayne, and David G. Lloyd, Integrated virtual screening for the identification of novel and selective Peroxisome Proliferating Activated Receptor (PPAR) Scaffolds, Journal of Medicinal Chemistry, 2012, 55, 4978-4989. [Read]
- Paul B. McKay, Darren Fayne, Hans W. Horn, Timothy James, Martin B. Peters, Giorgio Carta, Laura Caboni, Daniel K. Nevin, Trevor Price, Geoff Bradley, D. Clive Williams, Julia E. Rice, David G. Lloyd, Consensus Computational Ligand-Based Design for the Identification of Novel Modulators of Human Estrogen Receptor Alpha, Molecular Informatics, 2012, 31, 246-258. [Read]
- Paul B. McKay, Martin B. Peters, Giorgio Carta, Christopher T. Flood, Enda Dempsey, Angus Bell, Colin Berry, David G. Lloyd and Darren Fayne, Identification of Plasmepsin Inhibitors as Selective Antimalarial Agents using Ligand Based Drug Design, Bioorganic & Medicinal Chemistry Letters, 2011, 21, 3335-3341. [Read]
- Martin B. Peters, Yue Yang, Bing Wang, Laszlo Fusti-Molnar, Michael N. Weaver, and Kenneth M. Merz, Jr., Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF) , Journal of Chemical Theory and Computation, 2010, 6, 2935-2947. [Read]
- Yidong Yang, Giorgio Carta, Martin B. Peters, Trevor Price, Niamh O'Boyle, Andrew Knox, Darren Fayne, D. Clive Williams, Mary Meegan, David G. Lloyd, TieredScreen - layered virtual screening tool for the identification of novel Estrogen Receptor Alpha modulators., Molecular Informatics, 2010, 29, 421-430. [Read]
- Xiaohua Zhang, Alan C. Gibbs, Charles H. Reynolds, Martin B. Peters, and Lance M. Westerhoff, Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design Journal of Chemical Information and Modeling, 2010, 50, 651-661. [Read]
- Duane E. Williams, Martin B. Peters, Bing Wang, Adrian E. Roitberg and Kenneth M. Merz, Jr., AM1 Parameters for the Prediction of 1H and 13C NMR Chemical Shifts in Proteins, Journal of Physical Chemistry A, 2009, 113, 11550-11559. [Read]
- Duane E. Williams, Martin B. Peters, Bing Wang, and Kenneth M. Merz, Jr., MNDO Parameters for the Prediction of F19 NMR Chemical Shifts in Biologically Relevant Compounds. Journal of Physical Chemistry A, 2008, 112, 8829-8838. [Read]
- Kaushik Raha, Martin B. Peters, Bing Wang, Ning Yu, Andrew M. Wollacott, Lance M. Westerhoff and Kenneth M. Merz, Jr., The Role of Quantum Mechanics in Structure-Based Drug Design Drug Discovery Today, 2007, 12, 725-731. [Read Review]
- Martin B. Peters, Kaushik Raha and Kenneth M. Merz, Jr., Quantum Mechanics in Structure-Based Drug Design Current Opinion in Drug Discovery and Development, 2006, 9, 370-379. [Review PMID: 16729734]
- Martin B. Peters and Kenneth M. Merz, Jr., Semiempirical Comparative Binding Energy Analysis (SE-COMBINE) of a Series of Trypsin Inhibitors. Journal of Chemical Theory and Computation, 2006, 2, 383-399. [Read]
- Kaushik Raha, Arjan J. van der Vaart, Kevin E. Riley, Martin B. Peters, Lance M. Westerhoff, Hwanho Kim and Kenneth M. Merz, Jr., Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein-Ligand Interaction Journal of the American Chemical Society, 2005, 127, 6583-6594. [Read]
- Martin Peters, Isabel Rozas, Ibon Alkorta and Jose Elguero, DNA Triplexes: A Study of Their Hydrogen Bonds Journal of Physical Chemistry B, 2003, 107, 323-330. [Read]