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Walker Lab Members

 

 

The Walker Molecular Dynamics Lab

 


Group Leader

Dr Ross C. Walker

Ross Walker

Dr. Walker serves as an Assistant Research Professor at the University of California, San Diego and as biosciences lead of the Scientific Applications Computing group at the San Diego Supercomputing Center. He is a principal developer of the AMBER Molecular Dynamics code and has extensive experience in developing and teaching classical and QM/MM molecular dynamics techniques. Dr. Walker holds a Ph.D. and Diploma of Imperial College in Computational Chemistry, a Masters in Science degree in Chemistry from the UK's Imperial College of Science, Technology and Medicine as well as an Associateship of the Royal College of Science. Prior to joining UCSD Dr. Walker worked as an applications scientist and postdoctoral research scholar at The Scripps Research Institute in La Jolla, CA.


Post Docs  

Mark Williamson

 

Dr. Williamson is a postdoctoral research associate working on developing high performance molecular dynamics engines tailored for HPC resources. He is also the author of the CHAMBER software package which provides support for CHARMM force fields within the AMBER MD engines.

   
Andreas Goetz Andreas Goetz

Dr. Goetz is a postdoctoral research associate working on enhanced QM/MM molecular dynamics techniques including improving the semi-empirical and DFTB methods within the AMBER software as well as adding new methods such as DFT via the Amsterdam Density Functional (ADF) software package.

   
Dong Xu

Dr. Xu is a postdoctoral research associate at SDSC and the Department of Chemistry, UCSD. He is working on studying the mechanism of action of the binding module of the cellulase enzyme CBH-I in support of bioethanol research as well as development of GPU accelerated versions of the AMBER software.


Undergrad Researchers  
Paul Frybarger

Paul is a visiting undergraduate student from the University of Hope College, MI. He is working on developing parallel analysis techniques for Molecular Dynamics simulations including a parallel implementation of the AMBER Ptraj software.

   

Parastou Sadatmousavi

 

Parastou is a visiting undergraduate student from the Department of Bioengineering at UCSD. She is working on understanding the mechanism of action of the binding module of the Cellulase enzyme CBH-I.


Visitors  

Age Skjevik

 

Age is a visiting graduate student from the University of Bergen, Norway. He is working on developing advanced classical force fields for membranes.

Thorsten Woelfle

 

Thorsten is a visiting graduate student from the University of Erlangen, Germany. He is working on developing a NVIDIA GPU (Cuda) implementation of the AMBER software including support for multiple GPUs in a single calculation and expansion of the supported features as well as extensive testing of this code. Thorsten also works on advanced Quantum Mechanical techniques for simulation of condensed phase biological systems.

 

 

 


the Walker Molecular Dynamics lab