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Journal of Chemical Information and Modeling
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July 10, 2013
A contribution to the drug resistance mechanism of darunavir, amprenavir, indinavir, and saquinavir complexes with HIV-1 protease due to flap mutation I50V: a systematic MM-PBSA and thermodynamic integration study
Georgios Leonis, Thomas Steinbrecher, Manthos G Papadopoulos
ACS Omega
|
August 29, 2019
Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies
Filip Fratev, Thomas Steinbrecher, Svava Ósk Jónsdóttir
Bioorganic & Medicinal Chemistry
|
May 8, 2012
Free energy calculations on the binding of novel thiolactomycin derivatives to E. coli fatty acid synthase I
Thomas Steinbrecher, David A Case, Andreas Labahn
Plos One
|
August 21, 2012
Fascaplysin as a specific inhibitor for CDK4: insights from molecular modelling
Muhammad Imtiaz Shafiq, Thomas Steinbrecher, Ralf Schmid
The Journal of Chemical Physics
|
December 11, 2007
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations
Thomas Steinbrecher, David L Mobley, David A Case
Physical Chemistry Chemical Physics : PCCP
|
February 14, 2006
Static and dynamic aspects of DNA charge transfer: a theoretical perspective
Tobias Cramer, Thomas Steinbrecher, Andreas Labahn, et al.
Journal of Molecular Biology
|
March 11, 2017
Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations
Thomas Steinbrecher, Robert Abel, Anthony Clark, et al.
Plos One
|
April 10, 2014
Ligand photo-isomerization triggers conformational changes in iGluR2 ligand binding domain
Tino Wolter, Thomas Steinbrecher, Dirk Trauner, et al.
Journal of Chemical Information and Modeling
|
June 25, 2021
Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs
Daniel Cappel, Jean-Christophe Mozziconacci, Tatjana Braun, et al.
The Journal of Physical Chemistry. B
|
July 29, 2011
Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase
Paul Benjamin Woiczikowski, Thomas Steinbrecher, Tomáš Kubař, et al.
Page
of 5
Search research articles
Search
Showing results (11-20 of 41) with videos related to
Sort By:
Page
of 5
Journal of Chemical Information and Modeling
|
July 10, 2013
A contribution to the drug resistance mechanism of darunavir, amprenavir, indinavir, and saquinavir complexes with HIV-1 protease due to flap mutation I50V: a systematic MM-PBSA and thermodynamic integration study
Georgios Leonis, Thomas Steinbrecher, Manthos G Papadopoulos
ACS Omega
|
August 29, 2019
Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies
Filip Fratev, Thomas Steinbrecher, Svava Ósk Jónsdóttir
Bioorganic & Medicinal Chemistry
|
May 8, 2012
Free energy calculations on the binding of novel thiolactomycin derivatives to E. coli fatty acid synthase I
Thomas Steinbrecher, David A Case, Andreas Labahn
Plos One
|
August 21, 2012
Fascaplysin as a specific inhibitor for CDK4: insights from molecular modelling
Muhammad Imtiaz Shafiq, Thomas Steinbrecher, Ralf Schmid
The Journal of Chemical Physics
|
December 11, 2007
Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations
Thomas Steinbrecher, David L Mobley, David A Case
Physical Chemistry Chemical Physics : PCCP
|
February 14, 2006
Static and dynamic aspects of DNA charge transfer: a theoretical perspective
Tobias Cramer, Thomas Steinbrecher, Andreas Labahn, et al.
Journal of Molecular Biology
|
March 11, 2017
Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations
Thomas Steinbrecher, Robert Abel, Anthony Clark, et al.
Plos One
|
April 10, 2014
Ligand photo-isomerization triggers conformational changes in iGluR2 ligand binding domain
Tino Wolter, Thomas Steinbrecher, Dirk Trauner, et al.
Journal of Chemical Information and Modeling
|
June 25, 2021
Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs
Daniel Cappel, Jean-Christophe Mozziconacci, Tatjana Braun, et al.
The Journal of Physical Chemistry. B
|
July 29, 2011
Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase
Paul Benjamin Woiczikowski, Thomas Steinbrecher, Tomáš Kubař, et al.
Page
of 5