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Journal of Chemical Theory and Computation
|
November 19, 2015
Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space
Pasquale Pisani, Paolo Piro, Sergio Decherchi, et al.
Journal of Chemical Theory and Computation
|
July 15, 2022
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p<i>K</i><sub>a</sub> Predictions in Proteins
Pedro B P S Reis, Marco Bertolini, Floriane Montanari, et al.
The Journal of Physical Chemistry Letters
|
December 10, 2020
Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase Case
Andrea Spitaleri, Syeda R Zia, Patrizio Di Micco, et al.
Frontiers in Molecular Biosciences
|
August 12, 2022
Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and Dynamics
Andrea Raffo, Luca Gagliardi, Ulderico Fugacci, et al.
Frontiers in Molecular Biosciences
|
August 1, 2022
Antibody-Antigen Binding Interface Analysis in the Big Data Era
Pedro B P S Reis, German P Barletta, Luca Gagliardi, et al.
The Journal of Physical Chemistry. B
|
October 21, 2022
Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode
Manuel Antonio Ruiz-Rodríguez, Christopher D Cooper, Walter Rocchia, et al.
Molecules (Basel, Switzerland)
|
January 11, 2025
Bluues_cplx: Electrostatics at Protein-Protein and Protein-Ligand Interfaces
Miguel Angel Soler, Rayyan Bassem Adel Yakout, Ozge Ozkilinc, et al.
Journal of Chemical Information and Modeling
|
September 11, 2015
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins
Francesca Spyrakis, Paolo Benedetti, Sergio Decherchi, et al.
Frontiers in Molecular Biosciences
|
September 16, 2016
dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking
Dimitrios Spiliotopoulos, Panagiotis L Kastritis, Adrien S J Melquiond, et al.
Chemical Communications (Cambridge, England)
|
November 24, 2023
Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets
Ali Douaki, Annina Stuber, Julian Hengsteler, et al.
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Search research articles
Search
Showing results (51-60 of 72) with videos related to
Sort By:
Page
of 8
Journal of Chemical Theory and Computation
|
November 19, 2015
Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space
Pasquale Pisani, Paolo Piro, Sergio Decherchi, et al.
Journal of Chemical Theory and Computation
|
July 15, 2022
A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p<i>K</i><sub>a</sub> Predictions in Proteins
Pedro B P S Reis, Marco Bertolini, Floriane Montanari, et al.
The Journal of Physical Chemistry Letters
|
December 10, 2020
Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase Case
Andrea Spitaleri, Syeda R Zia, Patrizio Di Micco, et al.
Frontiers in Molecular Biosciences
|
August 12, 2022
Chanalyzer: A Computational Geometry Approach for the Analysis of Protein Channel Shape and Dynamics
Andrea Raffo, Luca Gagliardi, Ulderico Fugacci, et al.
Frontiers in Molecular Biosciences
|
August 1, 2022
Antibody-Antigen Binding Interface Analysis in the Big Data Era
Pedro B P S Reis, German P Barletta, Luca Gagliardi, et al.
The Journal of Physical Chemistry. B
|
October 21, 2022
Modeling of the Electrostatic Interaction and Catalytic Activity of [NiFe] Hydrogenases on a Planar Electrode
Manuel Antonio Ruiz-Rodríguez, Christopher D Cooper, Walter Rocchia, et al.
Molecules (Basel, Switzerland)
|
January 11, 2025
Bluues_cplx: Electrostatics at Protein-Protein and Protein-Ligand Interfaces
Miguel Angel Soler, Rayyan Bassem Adel Yakout, Ozge Ozkilinc, et al.
Journal of Chemical Information and Modeling
|
September 11, 2015
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins
Francesca Spyrakis, Paolo Benedetti, Sergio Decherchi, et al.
Frontiers in Molecular Biosciences
|
September 16, 2016
dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking
Dimitrios Spiliotopoulos, Panagiotis L Kastritis, Adrien S J Melquiond, et al.
Chemical Communications (Cambridge, England)
|
November 24, 2023
Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets
Ali Douaki, Annina Stuber, Julian Hengsteler, et al.
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of 8