Results 51 to 60 of about 92,868 (198)

The Effect of Crystal Contact Forces on Protein Intramolecular Dynamics [PDF]

Biophysical Journal, 2015
Increasingly time resolved X-ray crystallography and solid state NMR have been employed to characterize dynamics. In the advent of X-ray free electron sources at Stanford (LCLS), and Hamburg (European XFEL) there is a strong push to extend time-resolved measurements.
Markelz, Andrea, Niessen, Katherine, Xu, Mengyang   +2 more
openaire   +1 more source

RETRACTED ARTICLE: Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules

Scientific Reports
In this study, the conformational potential energy surfaces of Amylmetacresol, Benzocaine, Dopamine, Betazole, and Betahistine molecules were scanned and analyzed using the neural network architecture ANI-2 × and ANI-1ccx, the force field method OPLS ...
Mozafar Rezaee, Saeid Ekrami, Seyed Majid Hashemianzadeh   +2 more
doaj   +1 more source

Cyano-Substituted Oligo(p-phenylene vinylene) Derivatives with Aggregation-Induced Enhanced Emissions and Mechanofluorochromic Luminescence

Molecules
Developing red fluorescence emitters with simple structures via convenient synthetic routes is highly desirable yet challenging. Herein, two novel donor–acceptor-type red emitters, DCFOPV-TPA and SCFOPV-TPA, featuring the intramolecular charge transfer ...
Xinju Zhu, Yaru Pan, Xinran Zhao, Yu Yuan, Zewen Zhai, Xiaoni Yu, Wenjing Zhang, Yuanyuan Chang, Bing Song, Linlin Shi, Xinqi Hao   +10 more
doaj   +1 more source

Crystal structure of bis[μ-bis(diphenylphosphanyl)methane-κ2P:P′]-μ-chlorido-chlorido-1κCl-(1-phenylthiourea-2κS)disilver acetonitrile hemisolvate

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the dinuclear title complex, [Ag2Cl2(C7H8N2S)(C25H22P2)2]·0.5CH3CN, each AgI ion displays a distorted tetrahedral coordination geometry with two P atoms from two bis(diphenylphosphanyl)methane (dppm) ligands, one bridging chloride ion, one terminal ...
Arunpatcha Nimthong-Roldán, Janejira Ratthiwal, Yupa Wattanakanjana   +2 more
doaj   +1 more source

Coarse-graining strategies in polymer solutions

, 2012
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to reproduce some ...
Addison, Akkermans, Akkermans, Akkermans, Andrea Pelissetto, Bates, Bolhuis, Bolhuis, Bolhuis, Caracciolo, Carbone, Carlo Pierleoni, Cavallo, Ciccotti, Clark, Clisby, Coluzza, Dautenhahn, Dijkstra, Flory, Fritz, Fuchs, Giuseppe D'Adamo, Grosberg, Gross, Hansen, Henderson, Likos, Louis, Louis, Louis, Louis, Milano, Murat, Mutch, Müller, Müller-Plathe, Pelissetto, Pelissetto, Pelissetto, Pierleoni, Pierleoni, Poon, Reith, Rossi, Sambriski, Schommers, Stillinger, Tuinier, Vettorel, Yan   +50 more
core   +1 more source

Balancing Solvation and Intramolecular Interactions:  Toward a Consistent Generalized Born Force Field [PDF]

Journal of the American Chemical Society, 2006
The efficient and accurate characterization of solvent effects is a key element in the theoretical and computational study of biological problems. Implicit solvent models, particularly generalized Born (GB) continuum electrostatics, have emerged as an attractive tool to study the structure and dynamics of biomolecules in various environments.
Jianhan, Chen, Wonpil, Im, Charles L, Brooks   +2 more
openaire   +2 more sources

Modification of a single-molecule AFM probe with highly defined surface functionality

Beilstein Journal of Nanotechnology, 2014
Single-molecule force spectroscopy with an atomic force microscope has been widely used to study inter- and intramolecular interactions. To obtain data consistent with single molecular events, a well-defined method is critical to limit the number of ...
Fei Long, Bin Cao, Ashok Khanal, Shiyue Fang, Reza Shahbazian-Yassar   +4 more
doaj   +1 more source

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Applied Sciences, 2018
Dyes D35 and XY1 for solar cells have been investigated theoretically with the quantum chemistry method and visualized 3D cube representation. Some important information (such as absorption spectra, molecular orbitals, reorganization energy, chemical ...
Qian Liu, Xiaochen Lin, Lu Mi, Nan Gao, Peng Song, Fengcai Ma, Yuanzuo Li   +6 more
doaj   +1 more source

Efek Intermolecular Forces: Perubahan Physical Properties pada Campuran Premium dan Bio-Additive Orange Peel

Rekayasa Mesin, 2021
The addition of bio-additive in gasoline was needed in order to improve the anti-knock quality. The bio-additive used was orange peel in the form of essential oil.
Musyaroh Musyaroh, Widya Wijayanti, Mega Nur Sasongko, Ahmad Difal Rizaldy   +3 more
doaj   +1 more source

FRET Visualization of High Mechanosensation of von Willebrand Factor to Hydrodynamic Force

Biosensors
von Willebrand factor (vWF) is a large glycoprotein in the circulation system, which senses hydrodynamic force at vascular injuries and then recruits platelets in assembling clots.
Mingxing Ouyang, Yao Gao, Binqian Zhou, Jia Guo, Lei Lei, Yingxiao Wang, Linhong Deng   +6 more
doaj   +1 more source