Dr. Martin Peters
Dr. Martin Peters
PhD, MSc
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. Kennie 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.
At ICHEC, Martin works closely with scientists in academia, support researchers in the computational chemistry field.
Publications (2003-2012):
- 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]