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Journal of Chemical Theory and Computation, ISSN 1549-9618, 2009, Volume 5, Issue 11, pp. 2935 - 2943
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 08/2010, Volume 114, Issue 32, pp. 10235 - 10253
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2014, Volume 113, Issue 9, pp. 090601 - 090601
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely... 
METADYNAMICS | MOLECULAR-DYNAMICS | PHYSICS, MULTIDISCIPLINARY | EFFICIENT | Computer simulation | Mathematical analysis | Bias | Sampling methods | Mathematical models | Variational principles | Sampling | Free energy
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
2007, Study ed., Springer series in chemical physics, ISBN 3540736174, Volume 86
Web Resource
2007, Study ed., Springer series in chemical physics, ISBN 3540736174, Volume 86
Web Resource
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2014, Volume 10, Issue 7, pp. 2632 - 2647
Free-energy calculations In the framework of classical molecular dynamics simulations are nowadays used in a wide range of research areas including solvation... 
HYDRATION FREE-ENERGIES | GROMOS FORCE-FIELD | THERMODYNAMIC INTEGRATION | SOLVATION FREE-ENERGIES | PROTEIN-LIGAND-BINDING | RELATIVE FREE-ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIC CHARGES | CHEMISTRY, PHYSICAL | MOLECULAR-DYNAMICS SIMULATIONS | AMINO-ACID-ANALOGS | PARAMETER SET
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2014, Volume 4, Issue 1, pp. 71 - 89
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 1/2010, Volume 125, Issue 1, pp. 3 - 21
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 06/2010, Volume 31, Issue 8, pp. 1569 - 1582
Methods to compute free energy differences between different states of a molecular system are reviewed with the aim of identifying their basic ingredients and... 
STATISTICAL-MECHANICS | molecular simulation | sampling | MONTE-CARLO METHOD | POTENTIAL FUNCTIONS | CONFORMATIONAL DYNAMICS | INFREQUENT EVENTS | CHEMISTRY, MULTIDISCIPLINARY | free energy | BIOMOLECULAR SYSTEMS | GROMOS96 FORCE-FIELD | REPLICA-EXCHANGE METHOD | COMPUTER-SIMULATION | MOLECULAR-DYNAMICS SIMULATIONS | affinity
Journal Article