Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Kenneth M. Merz, Jr"'
The goal of our project is to improve our software cyberinfrastructure for solving important molecular-level problems in catalysis, drugdesign, energy conversion. Combined quantum mechanical/molecular mechanical (QM/MM) models have enabled significan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::281c29570f2c306f1f521b5db14c3c6d
The quantum mechanics/molecular mechanics (QM/MM) approach is an essential and well-established tool in computational chemistry that has been widely applied in a myriad of biomolecular problems in the literature. In this publication, we report the in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a2ae125512fdddbf61b0f0af226e0ef
https://doi.org/10.26434/chemrxiv.13984028
https://doi.org/10.26434/chemrxiv.13984028
While accurately modeling the conformational ensemble is required for predicting properties of flexible molecules, the optimal method of obtaining the conformational ensemble seems as varied as their applications. Ensemble structures have been modele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34ad97b131df941daeab6d0633d225bb
https://doi.org/10.26434/chemrxiv.13491543.v1
https://doi.org/10.26434/chemrxiv.13491543.v1
Autor:
Jun Pei, Zheng Zheng, Hyunji Kim, Lin Song, Sarah Walworth, Margaux Merz, Kenneth M. Merz Jr.
An accurate scoring function is expected to correctly select the most stable structure from a set of pose candidates. One can hypothesize that a scoring function’s ability to identify the most stable structure might be improved by emphasizing the m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::483a3dc87874c281c911ee294df461dc
https://doi.org/10.26434/chemrxiv.8047820
https://doi.org/10.26434/chemrxiv.8047820
Autor:
Edward Brothers, Kenneth M. Merz, Jr.
Publikováno v:
The Journal of Physical Chemistry A. 108:2904-2911
Though there have been many studies of density functional theory and various density functionals for large basis sets, there have been extremely limited studies of DFT with smaller basis sets. This paper discusses the ability of a series of density f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d9eb1a55852b761f47dd23c3da88858c
https://doi.org/10.1021/jp037287h
https://doi.org/10.1021/jp037287h
Autor:
Edward Brothers, Kenneth M. Merz, Jr.
Publikováno v:
The Journal of Physical Chemistry B. 106:2779-2785
Sodium is very important as a counterion in biology. However, when used with the most common semiempirical Hamiltonians, such as AM1 or PM3, sodium is modeled as a point charge that can accept no electron density, called a “sparkle”. To better mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0658e77fd97307f11fb7f6af6c14beae
https://doi.org/10.1021/jp012637q
https://doi.org/10.1021/jp012637q
Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associat
Publikováno v:
Biochemistry. 41(21)
Herein, we report quantum chemical calculations and molecular dynamics (MD) simulations of the dinuclear form of the Bacteroides fragilis zinc beta-lactamase. We studied four different configurations which differ in the protonation state of the Asp10
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97f119bead148e209183cf23c58075bc
https://pubmed.ncbi.nlm.nih.gov/12022865
https://pubmed.ncbi.nlm.nih.gov/12022865
Publikováno v:
Journal of the American Chemical Society; 6/20/2012, Vol. 134 Issue 24, p9934-9937, 4p