Results 61 to 70 of about 770,458 (344)

Crystal structures of 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium benzoate and 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium picrate

Acta Crystallographica Section E: Crystallographic Communications, 2017
In both 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3- benzothiazol-3-ium benzoate, C11H19N2S+·C7H5O2−, (I), and 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium picrate (2,4,6-trinitrophenolate), C11H19N2S+·C6H2N3O7−, (II), the
Belakavadi K. Sagar, Marisiddaiah Girisha, Hemmige S. Yathirajan, Ravindranath S. Rathore, Christopher Glidewell   +4 more
doaj   +1 more source

Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in zero, one, two and three dimensions

Acta Crystallographica Section E: Crystallographic Communications, 2020
Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts containing organic anions have been prepared and structurally characterized. In the isostructural 4-chlorobenzoate and 4-bromobenzoate salts, C11H17N2O+·C7H4ClO2− (I) and C11H17N2O+·C7H4BrO2− (II), and the
Chayanna Harish Chinthal, Channappa N. Kavitha, Hemmige S. Yathirajan, Sabine Foro, Ravindranath S. Rathore, Christopher Glidewell   +5 more
doaj   +1 more source

Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation

, 2014
In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the case of a constant and of an oscillatory field.
Apostolakis J., Astrakas L., Astrakas L. G., Bjelkmar P., Bohr H., Bohr H., Born B., Brooks C., Budi A., Budi A., Budi A., Christof Schütte, Ciccotti G., Ciccotti G., Ciccotti G., Damm M., Darden T., de la Hoz A., de Pomerai D., English N., Essmann U., Foloppe N., Gfeller D., Giovanni Ciccotti, Green M. S., Han Wang, Hess B., Inskip P. D., Jorgensen W. L., Kubo R., Luigi Delle Site, MacKerell A. D., Mancinelli F., Miyamoto S., Orlandini S., Orlandini S., Palla P., Parrinello M., Plusquellic D. F., Pronk S., Schütte C., Scovell D. L., Solomentsev G., Starzyk A., Toschi F., Vogel A.   +45 more
core   +1 more source

How does conformational flexibility influence key structural features involved in activation of anaplastic lymphoma kinase? [PDF]

, 2014
Anaplastic Lymphoma Kinase (ALK) plays a major role in developing tumor processes and therefore has emerged as a validated therapeutic target. Applying atomistic molecular dynamics simulations on the wild type enzyme and the nine most frequently ...
Adcock, Berendesen, Berendsen, Berman, Bossi, Chen, Christian C. Lee, Christo Z. Christov, Christov, Epstein, Essmann, Gary W. Black, George, Glowacki, Hess, Karplus, Karplus, Kruschel, Lee, Lodola, Morris, Mosse, Rodriguez, Roskoski Jr., Rossen Donev, Schuttelkopf, Sun, Tabbo, Tatyana G. Karabencheva   +28 more
core   +1 more source

Reciprocal control of viral infection and phosphoinositide dynamics

FEBS Letters, EarlyView.
Phosphoinositides, although scarce, regulate key cellular processes, including membrane dynamics and signaling. Viruses exploit these lipids to support their entry, replication, assembly, and egress. The central role of phosphoinositides in infection highlights phosphoinositide metabolism as a promising antiviral target.
Marie Déborah Bancilhon, Bruno Mesmin
wiley   +1 more source

IMPACT OF TEMPERATURE ON THE STABILITY OF SILKWORM COCOON FIBERS [PDF]

Química Nova, 2019
In this study raw and processed silkworm (Bombyx mori) cocoons were investigated using confocal Raman spectroscopy in conjunction with differential scanning calorimetry (DSC) in order to examine the effect of temperature on the molecular conformation of ...
Bruno Luís Sacco, Henrique de Santana
doaj   +1 more source

Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning

Molecules, 2023
Ligand-based virtual screening (LBVS) is a promising approach for rapid and low-cost screening of potentially bioactive molecules in the early stage of drug discovery.
Yaowen Gu, Jiao Li, Hongyu Kang, Bowen Zhang, Si Zheng   +4 more
doaj   +1 more source

Stochastic dynamics simulations in a new generalized ensemble [PDF]

, 1998
We develop a formulation for molecular dynamics, Langevin, and hybrid Monte Carlo algorithms in the recently proposed generalized ensemble that is based on a physically motivated realisation of Tsallis weights. The effectiveness of the methods are tested
Andricioaei, Berg, Duane, Eisenmenger, Frank Eisenmenger, Hansmann, Hansmann, Hansmann, Hansmann, Hesselbo, Lyubartsev, Marinari, Mazur, Meirovitch, Metropolis, Momany, Nakajima, Némethy, Parisi, Sippl, Stariolo, Tsallis, Ulrich H.E. Hansmann, Verlet, Yuko Okamoto   +24 more
core   +3 more sources

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source

Atomic resolution structure analysis of β′ polymorph crystal of a triacylglycerol: 1,2-dipalmitoyl-3-myristoyl-sn-glycerol

Journal of Lipid Research, 2001
The crystal structure of the β′-2 form of a mixed chain triacylglycerol (TAG), 1,2-dipalmitoyl-3-myristoyl-sn-glycerol (PPM), was determined to a final reliability factor of 0.074.
Kiyotaka Sato, Midori Goto, Junko Yano, Kazuhisa Honda, Dharma R. Kodali, Donald M. Small   +5 more
doaj   +1 more source