Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Patrick Schopf"'
Autor:
Róbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf
Publikováno v:
Journal of Computational Chemistry. 44:406-421
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a fully qua
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0e352e7c2d3ad52664f7978ab95e3c6
https://doi.org/10.1002/jcc.26958
https://doi.org/10.1002/jcc.26958
Autor:
Nick S. Blunt, Joan Camps, Ophelia Crawford, Róbert Izsák, Sebastian Leontica, Arjun Mirani, Alexandra E. Moylett, Sam A. Scivier, Christoph Sünderhauf, Patrick Schopf, Jacob M. Taylor, Nicole Holzmann
Publikováno v:
Journal of chemical theory and computation. 18(12)
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing into reach cu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34f5293043a6ced51b2dd647bc31b971
https://pubmed.ncbi.nlm.nih.gov/36355616
https://pubmed.ncbi.nlm.nih.gov/36355616
Publikováno v:
Proceedings of the National Academy of Sciences. 112:4328-4333
The catalytic power of enzymes containing coenzyme B12 has been, in some respects, the "last bastion" for the strain hypothesis. Our previous study of this system established by a careful sampling that the major part of the catalytic effect is due to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c88ede8592bf3ce118929d722c4e96b7
https://doi.org/10.1073/pnas.1503828112
https://doi.org/10.1073/pnas.1503828112
Publikováno v:
J Phys Chem B
The origin of the non-Arrhenius behavior of the rate constant for hydride transfer enzymatic reactions has been a puzzling problem since its initial observation. This effect has been used originally to support the idea that enzymes work by dynamical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d63f6fe6dbe1bd9bc99fdb2baf657d7c
https://europepmc.org/articles/PMC8269111/
https://europepmc.org/articles/PMC8269111/
Autor:
Patrick Schopf, Ram Prasad, Maria P. Frushicheva, Matthew J. L. Mills, Manoj Kumar Singh, Arieh Warshel
Gaining a deeper understanding of enzyme catalysis is of great practical and fundamental importance. Over the years it has become clear that despite advances made in experimental mutational studies, a quantitative understanding of enzyme catalysis wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::722ce18c821cd6d86125ee2515584b24
https://europepmc.org/articles/PMC4149935/
https://europepmc.org/articles/PMC4149935/
Autor:
Patrick, Schopf, Arieh, Warshel
Publikováno v:
Proteins. 82(7)
The prospect for computer-aided refinement of stereoselective enzymes is further validated by simulating the ester hydrolysis by the wild-type and mutants of CalB, focusing on the challenge of dealing with strong steric effects and entropic contribut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::404592b1d477986d813963b9df117ca1
https://pubmed.ncbi.nlm.nih.gov/24403025
https://pubmed.ncbi.nlm.nih.gov/24403025