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- 2015
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Mark
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
2015) In Journal of Computational Chemistry(
- Contribution to journal › Article
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Mark
MOLSIM: A modular molecular simulation software.
(
- Contribution to journal › Article
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Mark
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
(
- Contribution to journal › Article
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Mark
Confined polyelectrolytes: The complexity of a simple system.
(
- Contribution to journal › Article
- 2013
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Mark
Parallelization of a multiconfigurational perturbation theory
(
- Contribution to journal › Article
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Mark
PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure.
(
- Contribution to journal › Article
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Mark
A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS package.
(
- Contribution to journal › Article
- 2012
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Mark
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
(
- Contribution to journal › Article
- 2011
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Mark
Stepwise Disproportionation in Polyelectrolyte Complexes
(
- Contribution to journal › Article
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Mark
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
(
- Contribution to journal › Article
- 2010
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Mark
Software News and Update MOLCAS 7: The Next Generation
(
- Contribution to journal › Scientific review
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Mark
A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.
(
- Contribution to journal › Article
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Mark
How to obtain statistically converged MM/GBSA results.
(
- Contribution to journal › Article
- 2009
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Mark
Conformational dependence of charges in protein simulations
(
- Contribution to journal › Article
- 2008
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Mark
Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
(
- Contribution to journal › Article
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Mark
Induction correction model for rotation of two or three dihedral angles.
(
- Contribution to journal › Article
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Mark
An intramolecular induction correction model of the molecular dipole moment.
(
- Contribution to journal › Article
- 2007
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Mark
Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
(
- Contribution to journal › Article
- 2006
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Mark
The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations
(
- Contribution to journal › Article
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Mark
PROFASI: A Monte Carlo simulation package for protein folding and aggregation
(
- Contribution to journal › Article
- 2003
-
Mark
Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fields
(
- Contribution to journal › Article
- 2002
-
Mark
Quantum chemical geometry optimizations in proteins using crystallographic raw data.
(
- Contribution to journal › Article
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Mark
Restrained point-charge models for disaccharides
(
- Contribution to journal › Article
- 2000
-
Mark
INDO Calculations of Small Copper Clusters, and CO Adsorbed on Copper (100) Surfaces
(
- Contribution to journal › Article