merzgroup.org
Links - Merz Research Group
http://www.merzgroup.org/links.html
Christine Mirzayan Science and Technology Policy Graduate Fellowship Program. Damon Runyon Cancer Research Foundation Fellowship Award. Ellison/AFAR Senior Postdoctoral Fellows Research Program. Fellowship Awards of the Jane Coffin Childs Memorial Fund for Medical Research. Helen Hay Whitney Foundation. Howard Hughes Medical Institute. Life Sciences Research Foundation. National Institutes of Health. NIH/National Research Service Award Individual Fellowship. IBM Ph.D. Fellowship Program. Start your own f...
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Team - Merz Research Group
http://www.merzgroup.org/team.html
Nupur Bansal Lin Song Zhuoqin (Doris) Yu Jun Pei. Pengfei (Jimmy) Li Anthony Parker. Zheng (John) Zheng David Cerutti. 2015) - Postdoc at FDA. 2015) - Amazon, Inc. 2015) - Pursuing MS in Packaging. 2014) - Pursuing Ph.D. in France. 2015) - Postdoc with Ilja Siepmann. 2014) - Postdoc with Sharon Hammes-Schiffer. 2012) - Postdoc with Bill Jorgensen. 2012) - Staff Scientist. 2011) - Post Doc at Lawrence Livermore National Laboratory. 2010) - Post Doc with So Hirata at UIUC. Bryan Op’t Holt. Post Doc) - Co...
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Software - Merz Research Group
http://www.merzgroup.org/software.html
Below we list software generated within the Merz group and in collaboration with other groups. AMBER and MCPB/MTK (via AMBER Tools) are available on the AMBER website. If you are interested in any of the other codes please contact us. Create a free website. Create your own free website. Start your own free website. A surprisingly easy drag and drop site creator. Learn more.
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WHAM-GPU - Merz Research Group
http://www.merzgroup.org/wham-gpu.html
How to obtain GPU-WHAM. GPU-WHAM is a GPU implementation of Weighted Histogram Analysis Method (WHAM) based on Grossfield's code. Http:/ membrane.urmc.rochester.edu/content/wham. This program is under GPL. You can use for free and modify as you want, but it will be thankful to let us know. Create a free website. Create your own free website. Start your own free website. A surprisingly easy drag and drop site creator. Learn more.
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QUICK - Merz Research Group
http://www.merzgroup.org/quick.html
How to obtain QUICK. QUICK is a GPU-enabled ab intio quantum chemistry software package. This paper describes QUICK and its GPU implementation. Miao, Y., Merz, K. M. (2013) Acceleration of Electron Repulsion Integral Evaluation on Graphics Processing Units via Use of Recurrence Relations Journal of Chemical Theory and Computation 9, 965–976. Miao, Y., Merz, K. M. (2015) Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units.
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Publications 2000-2004 - Merz Research Group
http://www.merzgroup.org/publications-2000-2004.html
Gogonea, C. B., Gogonea, V., Ali, Y. M., Merz, K. M., and Siddiqui, S. S. (1999) Computational prediction of the three-dimensional structures for the Caenorhabditis elegans tubulin family, Journal of Molecular Graphics and Modelling 17, 90-100. Van der Vaart, A., and Merz, K. M. (2000) Charge transfer in biologically important molecules: Comparison of high-level ab initio and semiempirical methods, International Journal of Quantum Chemistry 77, 27-43. Journal of Physical Chemistry B 104, 9554-9563. Cheng...
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MTK++/MCPB - Merz Research Group
http://www.merzgroup.org/mtkmcpb.html
Metal Ion Force Field Builder MCPB and MTK. Interested in building a bonded metal ion force field compatible with AMBER? MTK and MCPB are designed to facilitate this process. The only caveat is that you should test any model generated using these tools before using it extensively in MD simulations! The details of this software suite are contained in the first manuscript and examples of its use are given in the remaining publication. See the manuals for more details on using the software. A surprisingly e...
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Openings - Merz Research Group
http://www.merzgroup.org/openings.html
Interested graduate students are encouraged to apply to the Michigan State University Chemistry and Biochemistry Departments. Openings are available on a rolling basis. Areas of interest include expertise in MD simulations, potential function development, QM methodologies, structure-based drug design and software development. Please send an e-mail to inquire. Create a free website. Create your own free website. Start your own free website. A surprisingly easy drag and drop site creator. Learn more.
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DBs - Merz Research Group
http://www.merzgroup.org/dbs.html
Estimation of Error in Energy Functions. The linked databases were used to develop an estimate of the error of any computational method relative to converged QM calculations. The details of this work are contained in the following manuscripts:. Merz, K. M., Jr. (2010) Limits of Free Energy Computation for Protein-Ligand Interactions, Journal of Chemical Theory and Computation 6, 1769-1776. Statistical Models for Basis Set Superposition Error. By using this model, one can compute just one QM energy for th...
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Publications 1990-1994 - Merz Research Group
http://www.merzgroup.org/publications-1990-1994.html
Besler, B. H., Merz, K. M., and Kollman, P. A. (1990) ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL METHODS, Journal of Computational Chemistry 11, 431-439. Kollman, P. A., and Merz, K. M. (1990) COMPUTER MODELING OF THE INTERACTIONS OF COMPLEX-MOLECULES, Accounts of Chemical Research 23, 246-252. Merz, K. M. (1990) INSIGHTS INTO THE FUNCTION OF THE ZINC HYDROXIDE-THR199-GLU106 HYDROGEN-BONDING NETWORK IN CARBONIC-ANHYDRASES, Journal of Molecular Biology 214, 799-802. Kuyper, L. F., Hunter, R. N&...Peng, Z&#...
