Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Anton V. Sinitskiy"'
Autor:
Emma King-Smith, Felix A. Faber, Usa Reilly, Anton V. Sinitskiy, Qingyi Yang, Bo Liu, Dennis Hyek, Alpha A. Lee
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-13 (2024)
Abstract Structural diversification of lead molecules is a key component of drug discovery to explore chemical space. Late-stage functionalizations (LSFs) are versatile methodologies capable of installing functional handles on richly decorated interm
Externí odkaz:
https://doaj.org/article/f479aef07e3646c6b4b15365b07e1162
Publikováno v:
Journal of Chemical Information and Modeling. 63:1734-1744
Publikováno v:
J Phys Chem B
We have investigated the structure and conformational dynamics of insulin dimer using a Markov state model (MSM) built from extensive unbiased atomistic MD simulations, and performed infrared spectral simulations of the insulin MSM to describe how st
Autor:
Vijay S. Pande, Anton V. Sinitskiy
Publikováno v:
Biophysical Journal. 115:841-852
N-methyl-D-aspartate receptors (NMDARs)—i.e., transmembrane proteins expressed in neurons—play a central role in the molecular mechanisms of learning and memory formation. It is unclear how the known atomic structures of NMDARs determined by x-ra
Autor:
Anton V. Sinitskiy, Vijay S. Pande
Publikováno v:
Journal of Chemical Theory and Computation. 13:5496-5505
N-Methyl-d-aspartate (NMDA) receptors, key neuronal receptors playing the central role in learning and memory, are heavily glycosylated in vivo. Astonishingly little is known about the structure, dynamics, and physiological relevance of glycans attac
Publikováno v:
Journal of Chemical Theory and Computation
Numerous biomolecules and biomolecular complexes, including transmembrane proteins (TMPs), are symmetric or at least have approximate symmetries. Highly coarse-grained models of such biomolecules, aiming at capturing the essential structural and dyna
Publikováno v:
Journal of Chemical Theory and Computation. 10:5265-5275
The increasing interest in the modeling of complex macromolecular systems in recent years has spurred the development of numerous coarse-graining (CG) techniques. However, many of the CG models are constructed assuming that all details beneath the re
Autor:
Gregory A. Voth, Anton V. Sinitskiy
Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92a228db6f70627647fe34bce02e3a83
http://arxiv.org/abs/1709.09771
http://arxiv.org/abs/1709.09771
Autor:
Nathaniel Stanley, Vijay S. Pande, Anton V. Sinitskiy, Jesse E. Hanson, Benjamin D. Sellers, David H. Hackos
Publikováno v:
Scientific Reports
N-methyl-D-aspartate receptors (NMDARs) are glycoproteins in the brain central to learning and memory. The effects of glycosylation on the structure and dynamics of NMDARs are largely unknown. In this work, we use extensive molecular dynamics simulat
Autor:
Vijay S. Pande, Anton V. Sinitskiy
Markov state models (MSMs) have been widely used to analyze computer simulations of various biomolecular systems. They can capture conformational transitions much slower than an average or maximal length of a single molecular dynamics (MD) trajectory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::025bee602bb7646ada375d5b627ac72b