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- 2013
-
Mark
Effect of geometry optimisations on QM-cluster and QM/MM studies of reaction energies in proteins
(
- Contribution to journal › Article
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Mark
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in Proteins
(
- Contribution to journal › Article
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Mark
Analysis of Protein Dynamics Simulations by a Stochastic Point Process Approach
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- Contribution to journal › Article
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Mark
Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction
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- 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
Subtle Monte Carlo Updates in Dense Molecular Systems
(
- Contribution to journal › Article
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Mark
Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions
(
- Contribution to journal › Article
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Mark
Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation
(
- Contribution to journal › Article
- 2011
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Mark
Structural Anisotropy in Polar Fluids Subjected to Periodic Boundary Conditions
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- Contribution to journal › Article
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Mark
Comparison of the Efficiency of the LIE and MM/GBSA Methods to Calculate Ligand-Binding Energies
(
- Contribution to journal › Article