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Journal of Chemical Information and Modeling
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March 6, 2024
Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction
Rohan Gorantla, Alžbeta Kubincová, Benjamin Suutari, et al.
Journal of Chemical Theory and Computation
|
May 20, 2020
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies
Rhys Evans, Ladislav Hovan, Gareth A Tribello, et al.
Journal of Chemical Information and Modeling
|
November 19, 2022
Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding Poses
Dominykas Lukauskis, Marley L Samways, Simone Aureli, et al.
Carbohydrate Research
|
December 3, 2014
Force fields and scoring functions for carbohydrate simulation
Xiuming Xiong, Zhaoqiang Chen, Benjamin P Cossins, et al.
Journal of Chemical Theory and Computation
|
January 3, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies
Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, et al.
The Journal of Physical Chemistry. B
|
August 15, 2014
Mapping central α-helix linker mediated conformational transition pathway of calmodulin via simple computational approach
Jinan Wang, Shaoliang Peng, Benjamin P Cossins, et al.
The Journal of Physical Chemistry. B
|
December 20, 2013
Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics
Jinan Wang, Qiang Shao, Zhijian Xu, et al.
The Journal of Physical Chemistry. B
|
March 15, 2021
Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR
Sarah-Beth T A Amos, Thomas C Schwarz, Jiye Shi, et al.
Analytical Chemistry
|
September 19, 2017
Quantifying Secondary Structure Changes in Calmodulin Using 2D-IR Spectroscopy
Lucy Minnes, Daniel J Shaw, Benjamin P Cossins, et al.
Nature Communications
|
December 21, 2019
Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer
James O'Connell, John Porter, Boris Kroeplien, et al.
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Search research articles
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Showing results (11-20 of 21) with videos related to
Sort By:
Page
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Journal of Chemical Information and Modeling
|
March 6, 2024
Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction
Rohan Gorantla, Alžbeta Kubincová, Benjamin Suutari, et al.
Journal of Chemical Theory and Computation
|
May 20, 2020
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies
Rhys Evans, Ladislav Hovan, Gareth A Tribello, et al.
Journal of Chemical Information and Modeling
|
November 19, 2022
Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding Poses
Dominykas Lukauskis, Marley L Samways, Simone Aureli, et al.
Carbohydrate Research
|
December 3, 2014
Force fields and scoring functions for carbohydrate simulation
Xiuming Xiong, Zhaoqiang Chen, Benjamin P Cossins, et al.
Journal of Chemical Theory and Computation
|
January 3, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies
Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, et al.
The Journal of Physical Chemistry. B
|
August 15, 2014
Mapping central α-helix linker mediated conformational transition pathway of calmodulin via simple computational approach
Jinan Wang, Shaoliang Peng, Benjamin P Cossins, et al.
The Journal of Physical Chemistry. B
|
December 20, 2013
Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics
Jinan Wang, Qiang Shao, Zhijian Xu, et al.
The Journal of Physical Chemistry. B
|
March 15, 2021
Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR
Sarah-Beth T A Amos, Thomas C Schwarz, Jiye Shi, et al.
Analytical Chemistry
|
September 19, 2017
Quantifying Secondary Structure Changes in Calmodulin Using 2D-IR Spectroscopy
Lucy Minnes, Daniel J Shaw, Benjamin P Cossins, et al.
Nature Communications
|
December 21, 2019
Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer
James O'Connell, John Porter, Boris Kroeplien, et al.
Page
of 3