Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Sathish Dasari"'
Autor:
Norman Tran, Sathish Dasari, Sarah A. E. Barwell, Matthew J. McLeod, Subha Kalyaanamoorthy, Todd Holyoak, Aravindhan Ganesan
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-12 (2023)
Abstract The main protease of SARS-CoV-2 (Mpro) is an important target for developing COVID-19 therapeutics. Recent work has highlighted Mpro’s susceptibility to undergo redox-associated conformational changes in response to cellular and immune-sys
Externí odkaz:
https://doaj.org/article/92baafb20ff94d88a421041c014dedec
Autor:
Sathish Dasari, Bhabani S. Mallik
Publikováno v:
ACS Omega, Vol 3, Iss 7, Pp 8344-8354 (2018)
Externí odkaz:
https://doaj.org/article/4a490ccca0ff40568f686475455bf73e
Autor:
Norman Tran, Sathish Dasari, Sarah Barwell, Matthew J. McLeod, Subha Kalyaanamoorthy, Todd Holyoak, Aravindhan Ganesan
The main protease of SARS-CoV-2 (Mpro) is an important target for developing COVID-19 therapeutics. Recent work has highlighted Mpro’s susceptibility to undergo redox-associated conformational changes in response to cellular and immune-system-induc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::295a5e96cd0c5c3a55b347e5764ea3d1
https://doi.org/10.1101/2022.12.16.520794
https://doi.org/10.1101/2022.12.16.520794
Autor:
Bhabani S. Mallik, Sathish Dasari
Publikováno v:
The Journal of Physical Chemistry B. 124:6728-6737
Understanding the interaction of the ionic liquid (IL) with protein is vital to find the origin of the conformational changes of proteins in these alternative solvents. Here, we performed biased molecular dynamics simulations of alanine dipeptide (AD
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7f2b6d99c71d0f73411423416f47900
https://doi.org/10.1021/acs.jpcb.0c05629
https://doi.org/10.1021/acs.jpcb.0c05629
Publikováno v:
The Journal of Physical Chemistry A. 124:6039-6049
We present the first-principles molecular dynamics simulations of water molecules using two different levels of density functional theory within the Kohn-Sham scheme, namely, Becke-Lee-Yang-Parr (BLYP) and Perdew-Burke-Ernzerhof (PBE) with dispersion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a57351e17beca3bba801f30e662a661
https://doi.org/10.1021/acs.jpca.0c02909
https://doi.org/10.1021/acs.jpca.0c02909
Publikováno v:
The journal of physical chemistry. B. 124(47)
We have investigated the liquid phase of an ionic liquid (IL), methylammonium formate (MAF), through the first principles molecular dynamics simulations using van der Waals (vdW) corrected exchange and correlation functionals of the density functiona
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e028d7482f3b48c5ce51c0a0c18d978
https://pubmed.ncbi.nlm.nih.gov/33191737
https://pubmed.ncbi.nlm.nih.gov/33191737
Autor:
Sathish Dasari, Bhabani S. Mallik
Publikováno v:
RSC advances. 10(55)
Molecular dynamics simulations of amyloid-β (16–22) peptide dimer in water as well as at two different experimentally studied concentrations of hydrated ionic liquids (ILs), ethylammonium mesylate (EAM), ethylammonium nitrate (EAN), and triethylam
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d4e9a5fc7dff63fa5b8773df3969d4b
https://pubmed.ncbi.nlm.nih.gov/35515066
https://pubmed.ncbi.nlm.nih.gov/35515066
Autor:
Sathish Dasari, Bhabani S. Mallik
Publikováno v:
Journal of Molecular Liquids. 318:114026
The transitions between α-helix and β-sheet conformation of Aβ33–42 peptide dimer in water and an aqueous solution of three ionic liquids (ILs) at two concentrations are investigated using umbrella sampling-based classical molecular dynamics sim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::95f75dcd3efee07cb75b80de446b4bb8
https://doi.org/10.1016/j.molliq.2020.114026
https://doi.org/10.1016/j.molliq.2020.114026
Autor:
Bhabani S. Mallik, Sathish Dasari
Publikováno v:
Journal of Molecular Liquids. 301:112449
To understand the solvation mechanism, we carried out molecular dynamics simulation of the cardiovascular drug, LASSBio-294, in water and seven ionic liquids (ILs): 1-ethyl-3-methylimidazolium methyl phosphonate ([EMIm][MPn]), 1-ethyl-3-methylimidazo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a44a3908a8af555bfba4cd64406897ea
https://doi.org/10.1016/j.molliq.2020.112449
https://doi.org/10.1016/j.molliq.2020.112449
Autor:
Sathish Dasari, Bhabani S. Mallik
Publikováno v:
The journal of physical chemistry. B. 122(42)
We examine the hydrogen bond jump mechanism in ionic liquid, ethyl ammonium nitrate (EAN), using classical molecular dynamics simulations. Hydrogen bond jump in EAN can occur through two different nondiffusive rotational jump mechanisms: N-H bond of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c6571cd9b208ad7d48a6991335a0d86
https://pubmed.ncbi.nlm.nih.gov/30272452
https://pubmed.ncbi.nlm.nih.gov/30272452