QM/MM-based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation
- C. Ruben Vosmeer
- Ariën S. Rustenburg
- et al.
- 2012
- JCTC
Paper
Publications
56 results for William C. Swope
Alchemical prediction of hydration free energies for SAMPL
- David L. Mobley
- Shaui Liu
- et al.
- 2011
- J. Comput. Aided Mol. Des.
PaperDynamical reweighting: Improved estimates of dynamical properties from simulations at multiple temperatures
- John D. Chodera
- William C. Swope
- et al.
- 2011
- Journal of Chemical Physics
PaperOptimal 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
PaperReducing lambda repressor to the core
- Maxim B. Prigozhin
- Krishnarjun Sarkar
- et al.
- 2011
- Journal of Physical Chemistry B
PaperAccounting 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
PaperAccounting 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
PaperComparison of computational approaches for predicting the effects of missense mutations on p53 function
- Lillian T. Chong
- Jed W. Pitera
- et al.
- 2009
- Journal of Molecular Graphics and Modelling
PaperObservation of noncooperative folding thermodynamics in simulations of 1BBL
- Jed W. Pitera
- William C. Swope
- et al.
- 2008
- Biophysical Journal
PaperThe reaction mechanism for the organocatalytic ring-opening polymerization of L-lactide using a guanidine-based catalyst: Hydrogen-bonded or covalently bound?
- Anthony Chuma
- Hans W. Horn
- et al.
- 2008
- JACS
Paper