Zobrazeno 1 - 10
of 447
pro vyhledávání: '"Krishnan Raghavachari"'
Autor:
Eric M. Collins, Krishnan Raghavachari
Publikováno v:
Journal of Chemical Theory and Computation. 19:2804-2810
Publikováno v:
The Journal of Physical Chemistry A. 127:3472-3483
Publikováno v:
Journal of Chemical Theory and Computation. 19:544-561
Publikováno v:
Inorganic Chemistry. 61:17505-17514
Publikováno v:
The Journal of Organic Chemistry.
Publikováno v:
Journal of Chemical Theory and Computation. 18:2132-2143
Deep learning methods provide a novel way to establish a correlation between two quantities. In this context, computer vision techniques such as three-dimensional (3D)-convolutional neural networks become a natural choice to associate a molecular pro
Autor:
Fred C. Parks, Edward G. Sheetz, Sydney R. Stutsman, Alketa Lutolli, Sibali Debnath, Krishnan Raghavachari, Amar H. Flood
Publikováno v:
Journal of the American Chemical Society. 144:1274-1287
Preorganization is a key concept in supramolecular chemistry. Preorganized receptors enhance binding by minimizing the organization costs associated with adopting the conformation needed to orient the binding sites toward the guest. Conversely, poorl
Publikováno v:
Physical Chemistry Chemical Physics. 24:14525-14537
In this study, we show the competitiveness of our QM-based Molecules-in-Molecules (MIM) fragmentation method for characterizing binding energy trends for seven different datasets of protein–ligand complexes.
Publikováno v:
Journal of chemical theory and computation. 18(10)
Hybrid methods such as ONIOM that treat different regions of a large molecule using different methods are widely used to investigate chemical reactions in a variety of materials and biological systems. However, there are inherent sources of significa
Autor:
Edward G. Sheetz, Zhao Zhang, Alyssa Marogil, Minwei Che, Maren Pink, Veronica Carta, Krishnan Raghavachari, Amar H. Flood
Publikováno v:
Chemistry – A European Journal. 28