mackerell.umaryland.edu

MacKerell Lab

Force Field Development Resources. Dept of Pharmaceutical Sciences. And from our list of publications. In addition, force fields and other utilities developed in the lab may be accessed via the CHARMM page. Solution X-ray scattering scattering spectra of the DNA duplex 1DCV shown below were calculated via MD simulations in the presence of different counterions using the polarizable Drude-2013 force field [DOI]. 6: 212-216, 2015, [DOI].

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Force Field Development Resources. Dept of Pharmaceutical Sciences. And from our list of publications. In addition, force fields and other utilities developed in the lab may be accessed via the CHARMM page. Solution X-ray scattering scattering spectra of the DNA duplex 1DCV shown below were calculated via MD simulations in the presence of different counterions using the polarizable Drude-2013 force field [DOI]. 6: 212-216, 2015, [DOI].

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2 Alexander D. MacKerell

3 Alexander D. MacKerell Jr.

4 MacKerell

5 molecular dynamics

6 molecular dynamics simulations

7 simulations

8 computer-aided drug design

9 molecular modeling

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MacKerell Lab | mackerell.umaryland.edu Reviews

https://mackerell.umaryland.edu

Force Field Development Resources. Dept of Pharmaceutical Sciences. And from our list of publications. In addition, force fields and other utilities developed in the lab may be accessed via the CHARMM page. Solution X-ray scattering scattering spectra of the DNA duplex 1DCV shown below were calculated via MD simulations in the presence of different counterions using the polarizable Drude-2013 force field [DOI]. 6: 212-216, 2015, [DOI].

INTERNAL PAGES

mackerell.umaryland.edu

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MacKerell Lab

http://mackerell.umaryland.edu/charmm_ff.shtml

Force Field Development Resources. Dept of Pharmaceutical Sciences. CHARMM Force Field Files. CHARMM Additive Force Field Files. CHARMM Drude Force Field Files. CHARMM36 Files for GROMACS. CHARMM36 Files for Anton. Empirical force field parametrization efforts are coordinated with the program CHARMM, which was originally developed in the laboratory of Professor Martin Karplus, Department of Chemistry, Harvard University. Additive Force Field Files. That corrects oversampling of the alphaL conformation an...

2

MacKerell Lab Wiki : Home Page

http://mackerell.umaryland.edu/pmwiki/pmwiki.php

About MacKerell Lab Wiki. Page last modified on April 24, 2014.

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MacKerell Lab

http://mackerell.umaryland.edu/forum.shtml

Force Field Development Resources. Dept of Pharmaceutical Sciences. The CHARMM forum, http:/ www.charmm.org/ubbthreads/. Offers access to questions and answers to a wide variety of CHARMM related use and other issues. Please join the forum and use it as a resource to answer your questions; please check to previously posted questions before sending yours. It will save us a lot of time! Additional sites to access CHARMM documentation and other information:. Http:/ brooks.chem.lsa.umich.edu/.

4

MacKerell Lab

http://mackerell.umaryland.edu/ff_dev.shtml

Force Field Development Resources. Dept of Pharmaceutical Sciences. Information on parameter optimization. Chi1, chi2 QM data. Utilities for base stacking calculations. Additional tutorials and introductions to CHARMM. The following are some resources to facilitate the development of empirical force field parameters for use with the CHARMM 22 and 27 biomolecular force fields. For small organic molecules, we refer to the CHARMM General Force Field (CGenFF). Jcc 21 86 2000 supp.PDF. The lsfitpar program fo...

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MacKerell Lab

http://mackerell.umaryland.edu/CHARMM_ff_params.html

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mackerell.umaryland.edu

MacKerell Lab

Force Field Development Resources. Dept of Pharmaceutical Sciences. And from our list of publications. In addition, force fields and other utilities developed in the lab may be accessed via the CHARMM page. Solution X-ray scattering scattering spectra of the DNA duplex 1DCV shown below were calculated via MD simulations in the presence of different counterions using the polarizable Drude-2013 force field [DOI]. 6: 212-216, 2015, [DOI].

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