Zobrazeno 1 - 10
of 144
pro vyhledávání: '"David M. Leitner"'
Publikováno v:
Entropy, Vol 24, Iss 7, p 998 (2022)
Activation of G-protein-coupled receptors (GPCRs) is mediated by molecular switches throughout the transmembrane region of the receptor. In this work, we continued along the path of a previous computational study wherein energy transport in the β2 A
Externí odkaz:
https://doaj.org/article/c1cb972197224fd2b782ae56eaf2c78e
Autor:
David M. Leitner
Publikováno v:
Entropy, Vol 20, Iss 9, p 673 (2018)
We review a theory that predicts the onset of thermalization in a quantum mechanical coupled non-linear oscillator system, which models the vibrational degrees of freedom of a molecule. A system of N non-linear oscillators perturbed by cubic anharmon
Externí odkaz:
https://doaj.org/article/b42fd8e6faec489087b700fddc698f41
Autor:
Humanath Poudel, David M. Leitner
Publikováno v:
The Journal of Physical Chemistry B. 126:8362-8373
We compute energy exchange networks (EENs) through glucagon-like peptide-1 receptor (GLP-1R), a class B G-protein-coupled receptor (GPCR), in inactive and two active states, one activated by a peptide ligand and the other by a small molecule agonist,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4447d1736b8fc892bb8611ea08f8d634
https://doi.org/10.1021/acs.jpcb.2c03960
https://doi.org/10.1021/acs.jpcb.2c03960
Autor:
Hamid Hadi-Alijanvand, Luisa Di Paola, Guang Hu, David M. Leitner, Gennady M. Verkhivker, Peixin Sun, Humanath Poudel, Alessandro Giuliani
Publikováno v:
ACS Omega. 7:17024-17042
At the center of the SARS-CoV2 infection, the spike protein and its interaction with the human receptor ACE2 play a central role in the molecular machinery of SARS-CoV2 infection of human cells. Vaccine therapies are a valuable barrier to the worst e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b36d11382c3b402c3bb8201404bf77d8
https://doi.org/10.1021/acsomega.2c00154
https://doi.org/10.1021/acsomega.2c00154
Autor:
Korey M. Reid, Abhishek K. Singh, Chowdhury R. Bikash, Jessica Wei, Yftah Tal-Gan, Nguyen Q. Vinh, David M. Leitner
Publikováno v:
Biophys J
Proteins and water couple dynamically over a wide range of time scales. Motivated by their central role in protein function, protein-water dynamics and thermodynamics have been extensively studied for structured proteins, where correspondence to stru
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2c773609c731dd9271b2433ff420422
https://doi.org/10.1016/j.bpj.2022.01.011
https://doi.org/10.1016/j.bpj.2022.01.011
Autor:
Humanath Poudel, David M. Leitner
Publikováno v:
The Journal of Physical Chemistry B. 125:6522-6531
We compute energy exchange networks (EENs) through the β2 adrenergic receptor (β2AR), a G-protein coupled receptor (GPCR), in inactive and active states, based on the results of molecular dynamics simulations of this membrane bound protein. We intr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb14a88e0961d263220026401d39bf18
https://doi.org/10.1021/acs.jpcb.1c03412
https://doi.org/10.1021/acs.jpcb.1c03412
Autor:
Korey M. Reid, David M. Leitner
Publikováno v:
The journal of physical chemistry letters. 13(16)
Recent measurements indicate enhanced mobility of solvent molecules during Diels-Alder (DA) and other common chemical reactions. We present results of molecular dynamics simulations of the last stages of the DA cycloaddition reaction, from the transi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::abe4751caa9e6d0f8b8ae6ccb8991ad1
https://pubmed.ncbi.nlm.nih.gov/35446035
https://pubmed.ncbi.nlm.nih.gov/35446035
Autor:
David M. Leitner, Luisa Di Paola
Publikováno v:
Physics of Life Reviews. 38:124-126
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bbb3f422a932ef34676f63b5b49270a4
https://doi.org/10.1016/j.plrev.2021.05.008
https://doi.org/10.1016/j.plrev.2021.05.008
Publikováno v:
The Journal of Physical Chemistry B. 124:9852-9861
Molecular dynamics simulations of the villin headpiece subdomain HP36 have been carried out to examine relations between rates of vibrational energy transfer across non-covalently bonded contacts and equilibrium structural fluctuations, with focus on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::faa66fddbd46931fad60441ac7363c07
https://doi.org/10.1021/acs.jpcb.0c08091
https://doi.org/10.1021/acs.jpcb.0c08091
Publikováno v:
The Journal of Physical Chemistry B. 124:1148-1159
Molecular dynamics simulations of the homodimeric hemoglobin from Scapharca inaequivalvis (HbI) have been carried out to examine relations between rates of vibrational energy transfer across nonbon...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25779450980142a44a0ce5e7452c439d
https://doi.org/10.1021/acs.jpcb.9b11413
https://doi.org/10.1021/acs.jpcb.9b11413