Derivation of fixed partial carges for amino acids accommodating a specific water model and implicit polarization
- David S. Cerutti
- Julia E. Rice
- et al.
- 2013
- Journal of Physical Chemistry B
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
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55 results for William C. Swope
Molecular dynamics simulations of star polymeric molecules with diblock arms, a comparative study
- William C. Swope
- Amber C. Carr
- et al.
- 2012
- JCTC
Toward biodegradable nanogel star polymers via organocatalytic ROP
- Eric A. Appel
- Victor Y. Lee
- et al.
- 2012
- Chemical Communications
QM/MM-based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation
- C. Ruben Vosmeer
- Ariën S. Rustenburg
- et al.
- 2012
- JCTC
Alchemical prediction of hydration free energies for SAMPL
- David L. Mobley
- Shaui Liu
- et al.
- 2011
- J. Comput. Aided Mol. Des.
Optimal use of data in parallel tempering simulations for the construction of discrete-state Markov models of biomolecular dynamics
- Jan-Hendrik Prinz
- John D. Chodera
- et al.
- 2011
- Journal of Chemical Physics
Dynamical reweighting: Improved estimates of dynamical properties from simulations at multiple temperatures
- John D. Chodera
- William C. Swope
- et al.
- 2011
- Journal of Chemical Physics
Reducing lambda repressor to the core
- Maxim B. Prigozhin
- Krishnarjun Sarkar
- et al.
- 2011
- Journal of Physical Chemistry B
Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy
- William C. Swope
- Hans W. Horn
- et al.
- 2010
- Journal of Physical Chemistry B
Accounting for polarization cost when using fixed charge force fields. II. Method and application for computing effect of polarization cost on free energy of hydration
- William C. Swope
- Hans W. Horn
- et al.
- 2010
- Journal of Physical Chemistry B