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Journal of Chemical Information and Modeling
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August 7, 2023
Rapid and Automated <i>Ab Initio</i> Metabolite Collisional Cross Section Prediction from SMILES Input
Susanta Das, Laleh Dinpazhoh, Kiyoto Aramis Tanemura, et al.
Journal of Chemical Information and Modeling
|
April 28, 2015
Letter from the editors
Kenneth M Merz, Matthias Rarey, Alexander Tropsha, et al.
Journal of Medicinal Chemistry
|
February 4, 2005
Molecular dynamics simulations of the TEM-1 beta-lactamase complexed with cephalothin
Natalia Díaz, Dimas Suárez, Kenneth M Merz, et al.
Journal of Chemical Theory and Computation
|
November 13, 2008
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
Kevin E Riley, Bryan T Op't Holt, Kenneth M Merz
Journal of Chemical Theory and Computation
|
November 26, 2015
Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method
Li-Li Pan, Zheng Zheng, Ting Wang, et al.
Journal of Chemical Theory and Computation
|
October 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers
Akhil Shajan, Madushanka Manathunga, Andreas W Götz, et al.
Journal of Computational Chemistry
|
November 5, 2004
QMQSAR: utilization of a semiempirical probe potential in a field-based QSAR method
Steve Dixon, Kenneth M Merz, Giorgio Lauri, et al.
The Journal of Chemical Physics
|
August 21, 2009
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
Laszlo Fusti Molnar, Xiao He, Bing Wang, et al.
The Journal of Physical Chemistry. B
|
March 27, 2009
Importance of dispersion and electron correlation in ab initio protein folding
Xiao He, Laszlo Fusti-Molnar, Guanglei Cui, et al.
The Journal of Physical Chemistry. A
|
May 12, 2009
Explicitly representing the solvation shell in continuum solvent calculations
Eirik F da Silva, Hallvard F Svendsen, Kenneth M Merz
Page
of 34
Search research articles
Search
Showing results (131-140 of 332) with videos related to
Sort By:
Page
of 34
Journal of Chemical Information and Modeling
|
August 7, 2023
Rapid and Automated <i>Ab Initio</i> Metabolite Collisional Cross Section Prediction from SMILES Input
Susanta Das, Laleh Dinpazhoh, Kiyoto Aramis Tanemura, et al.
Journal of Chemical Information and Modeling
|
April 28, 2015
Letter from the editors
Kenneth M Merz, Matthias Rarey, Alexander Tropsha, et al.
Journal of Medicinal Chemistry
|
February 4, 2005
Molecular dynamics simulations of the TEM-1 beta-lactamase complexed with cephalothin
Natalia Díaz, Dimas Suárez, Kenneth M Merz, et al.
Journal of Chemical Theory and Computation
|
November 13, 2008
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
Kevin E Riley, Bryan T Op't Holt, Kenneth M Merz
Journal of Chemical Theory and Computation
|
November 26, 2015
Free Energy-Based Conformational Search Algorithm Using the Movable Type Sampling Method
Li-Li Pan, Zheng Zheng, Ting Wang, et al.
Journal of Chemical Theory and Computation
|
October 23, 2023
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers
Akhil Shajan, Madushanka Manathunga, Andreas W Götz, et al.
Journal of Computational Chemistry
|
November 5, 2004
QMQSAR: utilization of a semiempirical probe potential in a field-based QSAR method
Steve Dixon, Kenneth M Merz, Giorgio Lauri, et al.
The Journal of Chemical Physics
|
August 21, 2009
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
Laszlo Fusti Molnar, Xiao He, Bing Wang, et al.
The Journal of Physical Chemistry. B
|
March 27, 2009
Importance of dispersion and electron correlation in ab initio protein folding
Xiao He, Laszlo Fusti-Molnar, Guanglei Cui, et al.
The Journal of Physical Chemistry. A
|
May 12, 2009
Explicitly representing the solvation shell in continuum solvent calculations
Eirik F da Silva, Hallvard F Svendsen, Kenneth M Merz
Page
of 34