Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Mohammad Mehdi Ghahremanpour"'
Publikováno v:
Physical Review Research, Vol 2, Iss 3, p 033277 (2020)
The solvation free energy (SFE) is a key property in the thermodynamics of chemical processes. It can be evaluated using molecular simulations with good statistical accuracy. However, force field predictions exhibit systematic errors due to uncertain
Externí odkaz:
https://doaj.org/article/6fa10ed5e1144dbca8b8f2168e9f0aee
Autor:
Zhuobin Liang, Shalley N. Kudalkar, Krasimir A. Spasov, Julian Tirado-Rives, Scott J. Miller, Shuo Zhang, Karen S. Anderson, Maya Deshmukh, Brett D. Lindenbach, William L. Jorgensen, Joseph A. Ippolito, Farren J. Isaacs, Elizabeth A Stone, Mohammad Mehdi Ghahremanpour, Yuka Takeo, Chun-Hui Zhang
Publikováno v:
ACS Central Science
ACS Central Science, Vol 7, Iss 3, Pp 467-475 (2021)
ACS Central Science, Vol 7, Iss 3, Pp 467-475 (2021)
Starting from our previous finding of 14 known drugs as inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak hit perampanel to yield multiple noncovalent, nonpeptidic inhibitors with ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db12c0c2f741e3fc9cfbd59aafa02302
https://doi.org/10.1021/acscentsci.1c00039
https://doi.org/10.1021/acscentsci.1c00039
Autor:
Henning Henschel, Mohammad Mehdi Ghahremanpour, Alfred T Andersson, Willem Jespers, David van der Spoel
Publikováno v:
Journal of Chemical Theory and Computation
Infrared spectroscopy can provide significant insight into the structures and dynamics of molecules of all sizes. The information that is contained in the spectrum is, however, often not easily extracted without the aid of theoretical calculations or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fd017e9cd4870c78e2c021e2ae1a03d
http://europepmc.org/articles/PMC7304875
http://europepmc.org/articles/PMC7304875
Autor:
Chuchu Chen, Xiaoxiang Wang, Kurt Binder, Mohammad Mehdi Ghahremanpour, David van der Spoel, Ulrich Pöschl, Hang Su, Yafang Cheng
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d68d451f5730ca3c0fbc4598e39541d
https://doi.org/10.5194/acp-2020-1329-supplement
https://doi.org/10.5194/acp-2020-1329-supplement
Autor:
Mohammad Mehdi Ghahremanpour, Yafang Cheng, Hang Su, Chuchu Chen, David van der Spoel, Xiaoxiang Wang, Kurt Binder, Ulrich Pöschl
Size-dependent solubility is prevalent in atmospheric nanoparticles, but a molecular level understanding is still insufficient, especially for organic compounds. Here, we performed molecular dynamics simulations to investigate the size dependence of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47268a2434f9c6aaf4e55c2f5ca96011
https://doi.org/10.5194/acp-2020-1329
https://doi.org/10.5194/acp-2020-1329
Autor:
Israel Cabeza de Vaca, Chun-Hui Zhang, Karen S. Anderson, Julian Tirado-Rives, Maria-Elena Liosi, Mohammad Mehdi Ghahremanpour, Joseph A. Ippolito, Maya Deshmukh, William L. Jorgensen
Publikováno v:
ACS Medicinal Chemistry Letters
bioRxiv
bioRxiv
A consensus virtual screening protocol has been applied to ca. 2000 approved drugs to seek inhibitors of the main protease (Mpro) of SARS-CoV-2, the virus responsible for COVID-19. 42 drugs emerged as top candidates, and after visual analyses of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1ddb3660099a840c2701da2439a43f6
https://doi.org/10.1101/2020.08.28.271957
https://doi.org/10.1101/2020.08.28.271957
Autor:
Paul J. van Maaren, Henning Henschel, David van der Spoel, Luciano T. Costa, Mohammad Mehdi Ghahremanpour
The harmonic angle bending potential is used in many force fields for (bio)molecular simulation. The force associated with this potential is discontinuous at angles close to 180 degrees, which can lead to numeric instabilities. Angle bending of linea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d38422fd278a884fbd8c06b2bf5bc29
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-421275
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-421275
Publikováno v:
The Journal of Physical Chemistry A. 122:8982-8988
Spectroscopic analysis of compounds is typically combined with density functional theory, for instance, for assigning vibrational frequencies, limiting application to relatively small compounds. Accurate classical force fields could, in principle, co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::911294ef4100c6258192a43869a7d913
https://doi.org/10.1021/acs.jpca.8b09867
https://doi.org/10.1021/acs.jpca.8b09867
Autor:
Mohammad Mehdi Ghahremanpour, Carl Caleman, David van der Spoel, Geoffrey R. Hutchison, Paul J. van Maaren
Publikováno v:
Journal of Chemical Theory and Computation. 14:5553-5566
Gas-phase electric properties of molecules can be computed routinely using wave function methods or density functional theory (DFT). However, these methods remain computationally expensive for high-throughput screening of the vast chemical space of v
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eda0d65b7e9532e17bf5fcc8c55c506a
https://doi.org/10.1021/acs.jctc.8b00430
https://doi.org/10.1021/acs.jctc.8b00430
A longstanding goal of computational chemistry is to predict the state of materials in all phases with a single model. This is particularly relevant for materials that are difficult or dangerous to handle or compounds that have not yet been created.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7869643eaf0f6de4a39f39f296f65302
https://doi.org/10.26434/chemrxiv.7057874.v1
https://doi.org/10.26434/chemrxiv.7057874.v1