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- 2023
-
Mark
Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics
(
- Contribution to journal › Article
- 2015
-
Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
- 2014
-
Mark
Prediction of SAMPL4 host-guest binding affinities using funnel metadynamics
(
- Contribution to journal › Article
-
Mark
Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.
(
- Contribution to journal › Article
-
Mark
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
(
- Contribution to journal › Article
-
Mark
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
(
- Contribution to journal › Article
- 2013
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
(
- Contribution to journal › Article
-
Mark
Comparison of MM/GBSA calculations based on explicit and implicit solvent simulations.
(
- Contribution to journal › Article
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Mark
Accurate reaction energies in proteins obtained by combining QM/MM and large QM calculations
(
- Contribution to journal › Article
- 2012
-
Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article