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Journal of Chemical Theory and Computation
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December 4, 2015
Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization
Daan P Geerke, Stephan Thiel, Walter Thiel, et al.
Current Opinion in Structural Biology
|
February 12, 2020
Polarisable force fields: what do they add in biomolecular simulations?
Vs Sandeep Inakollu, Daan P Geerke, Christopher N Rowley, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 24, 2008
QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians
Daan P Geerke, Stephan Thiel, Walter Thiel, et al.
Journal of Chemical Theory and Computation
|
April 6, 2016
To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial Mixtures
Elizabeth A Ploetz, Ariën S Rustenburg, Daan P Geerke, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 22, 2014
A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities
C Ruben Vosmeer, Karin Kiewisch, Karlijn Keijzer, et al.
Journal of Computational Chemistry
|
August 6, 2008
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase
Daan P Geerke, Sandra Luber, Koni H Marti, et al.
Journal of Computational Chemistry
|
January 31, 2017
A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols
Koen M Visscher, C Ruben Vosmeer, Rosa A Luirink, et al.
Journal of Computer-Aided Molecular Design
|
September 11, 2017
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2
Eko Aditya Rifai, Marc van Dijk, Nico P E Vermeulen, et al.
Journal of Computational Chemistry
|
May 10, 2005
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study
G Theodoor De Jong, Daan P Geerke, Axel Diefenbach, et al.
Journal of Chemical Information and Modeling
|
April 22, 2025
Computational Strategies for Broad Spectrum Venom Phospholipase A<sub>2</sub> Inhibitors
David A Poole, Laura-Oana Albulescu, Jeroen Kool, et al.
Page
of 6
Search research articles
Search
Showing results (11-20 of 59) with videos related to
Sort By:
Page
of 6
Journal of Chemical Theory and Computation
|
December 4, 2015
Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization
Daan P Geerke, Stephan Thiel, Walter Thiel, et al.
Current Opinion in Structural Biology
|
February 12, 2020
Polarisable force fields: what do they add in biomolecular simulations?
Vs Sandeep Inakollu, Daan P Geerke, Christopher N Rowley, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 24, 2008
QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians
Daan P Geerke, Stephan Thiel, Walter Thiel, et al.
Journal of Chemical Theory and Computation
|
April 6, 2016
To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial Mixtures
Elizabeth A Ploetz, Ariën S Rustenburg, Daan P Geerke, et al.
Physical Chemistry Chemical Physics : PCCP
|
July 22, 2014
A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities
C Ruben Vosmeer, Karin Kiewisch, Karlijn Keijzer, et al.
Journal of Computational Chemistry
|
August 6, 2008
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase
Daan P Geerke, Sandra Luber, Koni H Marti, et al.
Journal of Computational Chemistry
|
January 31, 2017
A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols
Koen M Visscher, C Ruben Vosmeer, Rosa A Luirink, et al.
Journal of Computer-Aided Molecular Design
|
September 11, 2017
Binding free energy predictions of farnesoid X receptor (FXR) agonists using a linear interaction energy (LIE) approach with reliability estimation: application to the D3R Grand Challenge 2
Eko Aditya Rifai, Marc van Dijk, Nico P E Vermeulen, et al.
Journal of Computational Chemistry
|
May 10, 2005
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study
G Theodoor De Jong, Daan P Geerke, Axel Diefenbach, et al.
Journal of Chemical Information and Modeling
|
April 22, 2025
Computational Strategies for Broad Spectrum Venom Phospholipase A<sub>2</sub> Inhibitors
David A Poole, Laura-Oana Albulescu, Jeroen Kool, et al.
Page
of 6