Keywords
Affiliated Institutions
Related Publications
Calculation of the free energy of association for protein complexes
Abstract We have developed a method for calculating the association energy of quaternary complexes starting from their atomic coordinates. The association energy is described as...
High-precision sampling for Brillouin-zone integration in metals
We present a sampling method for Brillouin-zone integration in metals which converges exponentially with the number of sampling points, without the loss of precision of normal b...
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
We present analytical expressions for the first and second energy derivatives of our recently proposed generalized conductorlike screening model (GCOSMO) for free energy of solv...
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods
We examine the state of the art of the solvation procedure called the polarizable continuum model (PCM), focusing our attention on the basic properties: energy of the solute, so...
Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective
The semiempirical Hamiltonians MNDO, AM1, PM3, RM1, PDDG/MNDO, PDDG/PM3, and SCC-DFTB, when used as part of a hybrid QM/MM scheme for the simulation of biological molecules, wer...
Publication Info
- Year
- 2018
- Type
- article
- Volume
- 228
- Pages
- 178-184
- Citations
- 1700
- Access
- Closed
External Links
Social Impact
Social media, news, blog, policy document mentions
Citation Metrics
Cite This
Identifiers
- DOI
- 10.1016/j.cpc.2018.03.016
- arXiv
- 1712.03641