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Journal of Chemical Theory and Computation
|
June 17, 2020
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
Christian Devereux, Justin S Smith, Kate K Huddleston, et al.
The Journal of Physical Chemistry. B
|
January 23, 2009
pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4
Jason M Swails, Yilin Meng, F Ann Walker, et al.
Journal of Chemical Theory and Computation
|
January 24, 2014
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide
Christina Bergonzo, Niel M Henriksen, Daniel R Roe, et al.
Scientific Data
|
May 3, 2020
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules
Justin S Smith, Roman Zubatyuk, Benjamin Nebgen, et al.
Journal of Chemical Theory and Computation
|
June 9, 2016
Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions
Claudia L Ramírez, Ariel Petruk, Mauro Bringas, et al.
Journal of Chemical Information and Modeling
|
May 6, 2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, et al.
The Journal of Physical Chemistry. A
|
August 22, 2018
Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy
Matthew R Bell, Vinícius Wilian D Cruzeiro, Adam P Cismesia, et al.
Archives of Biochemistry and Biophysics
|
December 14, 2005
Structural analysis of ligand binding and catalysis in chorismate lyase
Natasha Smith, Adrian E Roitberg, Eva Rivera, et al.
Biochimica Et Biophysica Acta
|
April 30, 2013
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant
Ana Oliveira, Alessandro Allegri, Axel Bidon-Chanal, et al.
ACS Chemical Neuroscience
|
December 23, 2022
Elucidating the Protonation State of the γ-Secretase Catalytic Dyad
Dulce C Guzmán-Ocampo, Rodrigo Aguayo-Ortiz, José-Luis Velasco-Bolom, et al.
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of 13
Search research articles
Search
Showing results (91-100 of 121) with videos related to
Sort By:
Page
of 13
Journal of Chemical Theory and Computation
|
June 17, 2020
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
Christian Devereux, Justin S Smith, Kate K Huddleston, et al.
The Journal of Physical Chemistry. B
|
January 23, 2009
pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4
Jason M Swails, Yilin Meng, F Ann Walker, et al.
Journal of Chemical Theory and Computation
|
January 24, 2014
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide
Christina Bergonzo, Niel M Henriksen, Daniel R Roe, et al.
Scientific Data
|
May 3, 2020
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules
Justin S Smith, Roman Zubatyuk, Benjamin Nebgen, et al.
Journal of Chemical Theory and Computation
|
June 9, 2016
Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions
Claudia L Ramírez, Ariel Petruk, Mauro Bringas, et al.
Journal of Chemical Information and Modeling
|
May 6, 2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, et al.
The Journal of Physical Chemistry. A
|
August 22, 2018
Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy
Matthew R Bell, Vinícius Wilian D Cruzeiro, Adam P Cismesia, et al.
Archives of Biochemistry and Biophysics
|
December 14, 2005
Structural analysis of ligand binding and catalysis in chorismate lyase
Natasha Smith, Adrian E Roitberg, Eva Rivera, et al.
Biochimica Et Biophysica Acta
|
April 30, 2013
Kinetics and computational studies of ligand migration in nitrophorin 7 and its Δ1-3 mutant
Ana Oliveira, Alessandro Allegri, Axel Bidon-Chanal, et al.
ACS Chemical Neuroscience
|
December 23, 2022
Elucidating the Protonation State of the γ-Secretase Catalytic Dyad
Dulce C Guzmán-Ocampo, Rodrigo Aguayo-Ortiz, José-Luis Velasco-Bolom, et al.
Page
of 13