Modeling solvation contributions to conformational free energy changes of biomolecules using a potential of mean force expansion
The standard free energy perturbation (FEP) techniques for the calculation of conformational free energy changes of a solvated biomolecule involve long molecular dynamics (MD) simulations. We have dev...
The standard free energy perturbation (FEP) techniques for the calculation of conformational free energy changes of a solvated biomolecule involve long molecular dynamics (MD) simulations. We have dev...
CO on Pt(335): Electric field screening on a stepped surface
We compare CO's response to electric fields at edge and terrace sites on the stepped Pt(335) surface. The comparison is made at zero frequency and at the frequency of the C–O stretch vibration. ...
We compare CO's response to electric fields at edge and terrace sites on the stepped Pt(335) surface. The comparison is made at zero frequency and at the frequency of the C–O stretch vibration. ...
Monte Carlo simulation of the chemical potential of polymers in an expanded ensemble
J. Chem. Phys. 103, 2703 (1995); doi:10.1063/1.470504
Issue Date: 15 August 1995
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A new method is proposed for calculation of the chemical potential of macromolecules by computer simulation. Simulations are performed in an expanded ensemble whose states are defined by the length of a tagged molecule of variable size. A configurational-bias sampling and a preweighting scheme are introduced to facilitate transitions between such states. The usefulness of the method is illustrated by calculations of the chemical potential of hard chain molecules over a wide range of densities. The method proposed here is shown to offer significant advantages over other available methods for calculation of chemical potentials, particularly for long chain molecules at high densities. ©1995 American Institute of Physics.
| History: | Received 23 January 1995; accepted 9 May 1995 |
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0021-9606 (print)
1089-7690 (online)
AIP
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