CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations

By Sandeep Patel, Charles L. Brooks III. Journal of Computational Chemistry, 2004

413 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/946c896a5984e25e2a2aaa39ce201ec60d5de3de

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Alan E. Mark
2. Alpeshkumar K. Malde
3. Martin Stroet
4. Katarzyna B. Koziara
5. Sandeep Patel
6. Charles L. Brooks III
7. David Baker
8. Justin A. Lemkul

In Molecular Biology

1. David Baker
2. Frank DiMaio
3. Michael D. Tyka
4. Alan E. Mark
5. Alpeshkumar K. Malde
6. Martin Stroet
7. Sergey Ovchinnikov
8. Katarzyna B. Koziara

In Physical and Theoretical Chemistry

1. Alpeshkumar K. Malde
2. Martin Stroet
3. Alan E. Mark
4. Katarzyna B. Koziara
5. Sandeep Patel
6. Charles L. Brooks III

Citations in the corpus

• Relaxation of backbone bond geometry improves protein energy landscape modeling (2014, background): “8,9 Determining whether a more detailed, higher dimensionality description warrants the increase in the difficulty of conformational search for the lowest energy state is a challenging problem in itself.”
• Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies (2014, positive): “for small organic molecules for use with the simulation packages CHARMM [8, 9] and GROMACS [10, 11] based”
• Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems (2006, background): “For a test set of 16 small molecules [ 4 ], the global average absolute error in calculated molecular polarizabilities is 8.”