Zobrazeno 1 - 10
of 41
pro vyhledávání: '"Frank C. Pickard"'
Autor:
Gerhard König, Frank C. Pickard, Jing Huang, Walter Thiel, Alexander D. MacKerell, Bernard R. Brooks, Darrin M. York
Publikováno v:
Molecules, Vol 23, Iss 10, p 2695 (2018)
Maintaining a proper balance between specific intermolecular interactions and non-specific solvent interactions is of critical importance in molecular simulations, especially when predicting binding affinities or reaction rates in the condensed phase
Externí odkaz:
https://doaj.org/article/9b68bce499fa4e81ae79e019fa7108f5
A Comparison of Methods for Computing Relative Anhydrous–Hydrate Stability with Molecular Simulation
Autor:
Eric C. Dybeck, Andrew Thiel, Michael J. Schnieders, Frank C. Pickard, Geoffrey P.F. Wood, Joseph F. Krzyzaniak, Bruno C. Hancock
Publikováno v:
Crystal Growth & Design. 23:142-167
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73552efb873f587ea8df055c7d8bc2aa
https://doi.org/10.1021/acs.cgd.2c00832
https://doi.org/10.1021/acs.cgd.2c00832
Autor:
Alon Grinberg Dana, Haoyang Wu, Gregory W. Sluggett, Todd Zelesky, Geoffrey P. F. Wood, Jason Mustakis, Duminda S. Ranasinghe, William H. Green, Frank C. Pickard
Publikováno v:
Molecular Pharmaceutics. 18:3037-3049
Stress testing of active pharmaceutical ingredients (API) is an important tool used to gauge chemical stability and identify potential degradation products. While different flavors of API stress testing systems have been used in experimental investig
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::20b9bd8634d72c0995f41b155960c232
https://doi.org/10.1021/acs.molpharmaceut.1c00261
https://doi.org/10.1021/acs.molpharmaceut.1c00261
Autor:
Haoyang Wu, Alon Grinberg Dana, Duminda S. Ranasinghe, Frank C. Pickard, Geoffrey P. F. Wood, Todd Zelesky, Gregory W. Sluggett, Jason Mustakis, William H. Green
Publikováno v:
Molecular pharmaceutics. 19(5)
Gauging the chemical stability of active pharmaceutical ingredients (APIs) is critical at various stages of pharmaceutical development to identify potential risks from drug degradation and ensure the quality and safety of the drug product. Stress tes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0faa7781488456a748c3134c01210a29
https://pubmed.ncbi.nlm.nih.gov/35435696
https://pubmed.ncbi.nlm.nih.gov/35435696
Autor:
Richard W. Pastor, Dirk Reith, Andreas Krämer, Jing Huang, Bernard R. Brooks, Frank C. Pickard, Richard M. Venable, Andrew C. Simmonett, Karl N. Kirschner
Publikováno v:
Journal of Chemical Theory and Computation. 15:3854-3867
Atomistic biomolecular simulations predominantly utilize additive force fields (FF), where the electrostatic potential is modeled by fixed point charges. Among other consequences, the lack of polarizability in these models undermines the balance of h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a58f0f0ef1ff93bedbec818b76bf8ab
https://doi.org/10.1021/acs.jctc.9b00016
https://doi.org/10.1021/acs.jctc.9b00016
Autor:
Gregory W. Sluggett, Frank C. Pickard, Alon Grinberg Dana, Haoyang Wu, William H. Green, Jason Mustakis, Todd Zelesky, Geoffrey P. F. Wood, Duminda S. Ranasinghe
While different flavors of API stress testing systems have been used in experimental investigations for decades, the detailed kinetics of such systems as well as the chemical composition of prominent reactive species, specifically reactive oxygen spe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a77f56cd39ad36f5685e6c49136f174
https://doi.org/10.26434/chemrxiv.14368193
https://doi.org/10.26434/chemrxiv.14368193
We start from the water placement in cryo-EM maps and in X-ray crystal structures of beta-galactosidase. We apply MD simulations to analyze the behavior of the placed water, and how they are bound to the protein residues. We analyze the solvent expos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e6c80699435aa1103f47e1102c0c4da
https://doi.org/10.26434/chemrxiv.12449297.v1
https://doi.org/10.26434/chemrxiv.12449297.v1
Autor:
Bernard R. Brooks, Bartlomiej Tywoniuk, Frank C. Pickard, Florentina Tofoleanu, Ye Yuan, Nicolae-Viorel Buchete
Publikováno v:
The Journal of Physical Chemistry B. 122:5657-5665
Human islet amyloid polypeptide (hIAPP), also known as amylin, is a 37-amino-acid peptide, co-secreted with insulin, and widely found in fibril form in type-2 diabetes patients. By using all-atom molecular dynamics simulations, we study hIAPP fibril
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f043b64801359bd603f4182910f93ed0
https://doi.org/10.1021/acs.jpcb.7b12083
https://doi.org/10.1021/acs.jpcb.7b12083
Autor:
Ying Li, Badri Narayanan, Bernard R. Brooks, Maria K. Y. Chan, Hui Li, Subramanian K. R. S. Sankaranarayanan, Benoît Roux, Fatih Şen, Frank C. Pickard
Publikováno v:
Journal of Chemical Theory and Computation. 13:4492-4503
Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to explore a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a45910b30fd82b829c69aa682d538af0
https://doi.org/10.1021/acs.jctc.7b00521
https://doi.org/10.1021/acs.jctc.7b00521
Autor:
Ye Mei, Gerhard König, Andrew C. Simmonett, Alexander D. MacKerell, Bernard R. Brooks, Qin Wu, Yihan Shao, Frank C. Pickard, Jing Huang, Lee-Ping Wang
Publikováno v:
Journal of Chemical Theory and Computation. 13:679-695
In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic char
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f67a3e01c357b837566790e77c0c9fa
https://doi.org/10.1021/acs.jctc.6b01125
https://doi.org/10.1021/acs.jctc.6b01125