Multiscale free energy simulations : an efficient method for connecting classical MD simulations to QM or QM/MM free energies using non-Boltzmann Bennett reweighting schemes
- Submitting institution
-
University of Portsmouth
- Unit of assessment
- 3 - Allied Health Professions, Dentistry, Nursing and Pharmacy
- Output identifier
- 21596522
- Type
- D - Journal article
- DOI
-
10.1021/ct401118k
- Title of journal
- Journal of Chemical Theory and Computation
- Article number
- -
- First page
- 1406
- Volume
- 10
- Issue
- 4
- ISSN
- 1549-9618
- Open access status
- Out of scope for open access requirements
- Month of publication
- March
- Year of publication
- 2014
- URL
-
-
- Supplementary information
-
-
- Request cross-referral to
- 8 - Chemistry
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- Yes
- Number of additional authors
-
3
- Research group(s)
-
A - Molecular biophysics
- Citation count
- 84
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- -
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -
