Results 81 to 90 of about 1,811,886 (362)

Metropolis simulations of Met-Enkephalin with solvent-accessible area parameterizations [PDF]

, 2003
We investigate the solvent-accessible area method by means of Metropolis simulations of the brain peptide Met-Enkephalin at 300$ K$. For the energy function ECEPP/2 nine atomic solvation parameter (ASP) sets are studied. The simulations are compared with
A.H. Juffer, B. Hingerty, B. Lee, B. von Freyberg, B.A. Berg, Bernd A. Berg, C. Cothia, C.-Y. Lin, C.A. Schiffer, D. Eisenberg, D. Eisenberg, F. Eisenmenger, H. Meirovitch, Hsiao-Ping Hsu, J. Vila, J.L. Fauchere, K. Hukusima, L. Wesson, M. Kinoshita, M. Masuya, M.J. Sippl, Min-yi Shen, R. Wolfenden, S. Cabani, T. Ooi, U.H. Hansmann, U.H. Hansmann, U.H. Hansmann, W.H. Graham, Y. Okamoto, Y. Okamoto, Y. Peng, Y. Peng, Z. Li, Z. Li   +34 more
core   +2 more sources

Harnessing Photo‐Energy Conversion in Nanomaterials for Precision Theranostics

Advanced Materials, EarlyView.
Harnessing photo‐energy conversion in nanomaterials enables precision theranostics through light‐driven mechanisms such as photoluminescence, photothermal, photoelectric, photoacoustic, photo‐triggered surface‐enhanced Raman scattering (SERS), and photodynamic processes. This review explores six fundamental principles of photo‐energy conversion, recent
Jingyu Shi, Yadi Fan, Qin Zhang, Yingying Huang, Mo Yang   +4 more
wiley   +1 more source

Side-chain conformational changes upon protein-protein association [PDF]

, 2010
Conformational changes upon protein-protein association are the key element of the binding mechanism. The study presents a systematic large-scale analysis of such conformational changes in the side chains.
Kirys, Tatsiana, Ruvinsky, Anatoly M., Tuzikov, Alexander V., Vakser, Ilya A.   +3 more
core   +2 more sources

Capillary‐Driven 3D Open Fluidic Networks for Versatile Continuous Flow Manipulation

Advanced Materials, EarlyView.
The capillary‐driven 3D open fluidic networks (OFNs), composed of connected polyhedral frames, enable precise, programmable, and versatile manipulation of unary, binary, and multiple continuous flows in both spatial and temporal dimensions. OFNs represent a significant leap beyond conventional microfluidics, unlocking new possibilities for selective ...
Shuangmei Wu, Siqi Sun, Jia Ye, Liqiu Wang, Yiyuan Zhang   +4 more
wiley   +1 more source

Dimethyl 2-nitrobiphenyl-4,4′-dicarboxylate

Acta Crystallographica Section E, 2014
The title compound, C16H13NO6, exhibits a biphenyl unit with a dihedral angle between the two aryl rings of 56.01 (5)°. The two ester groups vary slightly from planarity, with aryl–ester dihedral angles of 4.57 (5) and 16.73 (5)°.
Vanessa C. M. Vieira, James A. Golen, Arnold L. Rheingold, David R. Manke   +3 more
doaj   +1 more source

Materials and Device Engineering Perspective: Recent Advances in Organic Photovoltaics

Advanced Materials, EarlyView.
This review article provides a comprehensive overview of recent advances in organic photovoltaics (OPVs), covering key aspects such as material development, morphology control, stability challenges, and emerging applications—including semitransparent OPVs.
Ying Zhang, Hao Xia, Jiangsheng Yu, Yang Yang, Gang Li   +4 more
wiley   +1 more source

Effective Sampling in the Configurational Space by the Multicanonical-Multioverlap Algorithm

, 2006
We propose a new generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multi-dimensional, energy-overlap space and explores ...
B. A. Berg, M. H. Quenouille, R. G. Miller, Satoru G. Itoh, Y. Sugita, Yuko Okamoto   +5 more
core   +1 more source

Ion Valency as a Molecular Switch for Salt‐Resistant Underwater Adhesion

Advanced Materials, EarlyView.
Monovalent K+ ions weaken adhesion by forming K+‐π complexes with weak bridging capacity. In contrast, multivalent cations like Y3+ enhance adhesion by forming stable π‐cation‐π bridging networks, which are resistant to salt and capable of compensating for the loss of native π–π and NH3+‐π interactions.
Chang‐Sheng Wang, Jiaxing Zhang, Hu Zhang, Wojciech Raj, Nahid Hassanpour, Duy Anh Pham, Hui Guo, Xingxun Liu, Heng Chang, Alexandre A. Arnold, Isabelle Marcotte, Rongxin Su, Wei Qi, Xavier Banquy   +13 more
wiley   +1 more source

(E)-4-Methyl-N-[(5-nitrothiophen-2-yl)methylidene]aniline

Acta Crystallographica Section E, 2012
In the crystal structure of the title compound, C12H10N2O2S, the benzene and the 2-nitrothiophene rings make a dihedral angle of 7.47 (12)°. The dihedral angle between the nitro group and the attached ring is 1.9 (6)°
Ümit Ceylan, Sümeyye Gümüş, Erbil Ağar, Mustafa Serkan Soylu   +3 more
doaj   +1 more source

Secondary Coordination Sphere‐Directed Design of Thermo‐Responsive and Bright Luminescent Manganese(II) Complexes

Advanced Optical Materials, EarlyView.
Luminescent manganese(II) complexes with modified secondary coordination spheres exhibit remarkably high emission quantum yields and distinct chromic behavior. The introduction of steric and functional groups enhances emission efficiency and enables temperature dependent emission color changes through reversible intramolecular interactions in the ...
Masaki Yoshida, Fuwenhan Zhang, Kaito Segawa, Kanon Komoda, Kodai Yuasa, Hiromu Obata, Nobuto Yoshinari, Masako Kato   +7 more
wiley   +1 more source