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doi:10.22028/D291-43366 | Title: | Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation |
| Author(s): | Sousa, Carla F. Becker, Robert A. Lehr, Claus-Michael Kalinina, Olga V. Hub, Jochen S. |
| Language: | English |
| Title: | Journal of Chemical Theory and Computation |
| Volume: | 19 |
| Issue: | 6 |
| Pages: | 1898-1907 |
| Publisher/Platform: | ACS |
| Year of Publication: | 2023 |
| Free key words: | Alcohols Computer Simulations Hysteresis Membranes Solution Chemistry |
| DDC notations: | 500 Science |
| Publikation type: | Journal Article |
| DOI of the first publication: | 10.1021/acs.jctc.2c01162 |
| URL of the first publication: | https://pubs.acs.org/doi/10.1021/acs.jctc.2c01162 |
| Link to this record: | urn:nbn:de:bsz:291--ds-433660 hdl:20.500.11880/38894 http://dx.doi.org/10.22028/D291-43366 |
| ISSN: | 1549-9626 1549-9618 |
| Date of registration: | 6-Nov-2024 |
| Description of the related object: | Supporting Information |
| Related object: | https://pubs.acs.org/doi/suppl/10.1021/acs.jctc.2c01162/suppl_file/ct2c01162_si_001.pdf https://pubs.acs.org/doi/suppl/10.1021/acs.jctc.2c01162/suppl_file/ct2c01162_si_002.zip |
| Faculty: | M - Medizinische Fakultät NT - Naturwissenschaftlich- Technische Fakultät |
| Department: | M - Medizinische Biometrie, Epidemiologie und medizinische Informatik NT - Pharmazie NT - Physik |
| Professorship: | M - Prof. Dr. Olga Kalinina NT - Prof. Dr. Jochen Hub NT - Prof. Dr. Claus-Michael Lehr |
| Collections: | SciDok - Der Wissenschaftsserver der Universität des Saarlandes |
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