Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Irina Massova"'
Autor:
David A. Case, Oreola Donini, Tai-Sung Lee, Lillian T. Chong, Matthew Lee, Wei Wang, Carolina M. Reyes, Shuanghong Huo, Jaysharee Srinivasan, Bernd Kuhn, Piotr Cieplak, Yong Duan, Peter A. Kollman, Irina Massova, Thomas E. Cheatham
Publikováno v:
Accounts of Chemical Research. 33:889-897
A historical perspective on the application of molecular dynamics (MD) to biological macromolecules is presented. Recent developments combining state-of-the-art force fields with continuum solvation calculations have allowed us to reach the fourth er
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35214591b2b93cd64361dff69b82508f
https://doi.org/10.1021/ar000033j
https://doi.org/10.1021/ar000033j
Autor:
M. Margarida Bernardo, Shahriar Mobashery, Matthew W. Olson, Marta Toth, Lakshmi P. Kotra, David C. Gervasi, Martin Pietila, Rafael Fridman, Irina Massova
Publikováno v:
Journal of Biological Chemistry. 275:2661-2668
Matrix metalloproteinase-9 (MMP-9) is a member of the MMP family that has been associated with degradation of the extracellular matrix in normal and pathological conditions. A unique characteristic of MMP-9 is its ability to exist in a monomeric and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60dea98b24abd55ca82a63d0ae46ff1e
https://doi.org/10.1074/jbc.275.4.2661
https://doi.org/10.1074/jbc.275.4.2661
Autor:
Peter A. Kollman, Irina Massova
Publikováno v:
Perspectives in Drug Discovery and Design. 18:113-135
Significant progress has been achieved in computational methods to treat solvent effects in recent years. Among various techniques, the continuum solvent approach appears to be practically promising because it can be used to calculate reliable intera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2be15da8d56114f748a5072899ec24a8
https://doi.org/10.1023/a:1008763014207
https://doi.org/10.1023/a:1008763014207
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :409-415
The application of the quantum mechanics–free energy hybrid technique (QM–FE) to calculate the free energy changes in two enzymatic reaction systems, trypsin and catechol O-methyltransferase (COMT) is reported. The results rationalize the observe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f482af609449f572e4383ca2e34a5f3b
https://doi.org/10.1039/a907793f
https://doi.org/10.1039/a907793f
Publikováno v:
Proceedings of the National Academy of Sciences. 96:14330-14335
We investigated the relative free energies of hapten binding to the germ line and mature forms of the 48G7 antibody Fab fragments by applying a continuum model to structures sampled from molecular dynamics simulations in explicit solvent. Reasonable
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fed2f40f0a835466f72919b8203948d
https://doi.org/10.1073/pnas.96.25.14330
https://doi.org/10.1073/pnas.96.25.14330
Autor:
Irina Massova, Shahriar Mobashery
Publikováno v:
Current Pharmaceutical Design. 5:929-937
Penicillin-binding proteins (PBPs) and β-lactamases are related enzymes, the former are the targets for β-lactam antibiotics and the latter are resistance enzyme to these antibiotics. The two families of enzymes share structural topologies and cert
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a5e935937b7e5148084bf6ec8b3ea12
https://doi.org/10.2174/1381612805666230112193912
https://doi.org/10.2174/1381612805666230112193912
Autor:
Peter A. Kollman, Irina Massova
Publikováno v:
The Journal of Physical Chemistry B. 103:8628-8638
β-Lactams are widely used in medicine as potent antibacterials and in chemistry as synthetic intermediates. The investigation of the intrinsic reactivity of β-lactams is important for the understan...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4cd3a6d638f46cbe7a5c21e986c63034
https://doi.org/10.1021/jp9923318
https://doi.org/10.1021/jp9923318
Autor:
Peter A. Kollman, Irina Massova
Publikováno v:
Journal of the American Chemical Society. 121:8133-8143
Noncovalent interactions are important in many physiological processes of complexation which involve all components of the living cells. Here we report an approach to computationally study the interaction free energies in protein−protein complexes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b47e883c6296e7b488b9ea237083c8f3
https://doi.org/10.1021/ja990935j
https://doi.org/10.1021/ja990935j
Autor:
Marta Toth, Pascale Taibi-Tronche, Shahriar Mobashery, Stephen A. Lerner, Irina Massova, Sergei B. Vakulenko
Publikováno v:
Journal of Biological Chemistry. 274:23052-23060
We investigated the effects of mutations at positions 164 and 179 of the TEM(pUC19) beta-lactamase on turnover of substrates. The direct consequence of some mutations at these sites is that clinically important expanded-spectrum beta-lactams, such as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de1658457b456af91e30f4c32f4a5d88
https://doi.org/10.1074/jbc.274.33.23052
https://doi.org/10.1074/jbc.274.33.23052
Publikováno v:
Journal of the American Chemical Society. 120:13003-13007
Hydrogen bonds between a small molecule and an enzyme can potentially contribute significantly to the stability of the complex. Such electrostatic interactions can also lower energy barriers for reactions by solvation of high-energy species. A novel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::99843817d3199fef9c1a02eb35ceb208
https://doi.org/10.1021/ja983063e
https://doi.org/10.1021/ja983063e