Results 61 to 70 of about 93,580 (281)

Performance evaluation of flexible macrocycle docking in AutoDock

QRB Discovery, 2022
Macrocycles represent an important class of ligands, both in natural products and designed drugs. In drug design, macrocyclizations can impart specific ligand conformations and contribute to passive permeation by encouraging intramolecular H-bonds ...
Matthew Holcomb, Diogo Santos-Martins, Andreas F. Tillack, Stefano Forli   +3 more
doaj   +1 more source

Generalized-Ensemble Simulations of the Human Parathyroid Hormone Fragment PTH(1-34)

, 2003
A generalized-ensemble technique, multicanonical sampling, is used to study the folding of a 34-residue human parathyroid hormone fragment. An all-atom model of the peptide is employed and the protein-solvent interactions are approximated by an implicit ...
Brommage R., Jin L.
core   +1 more source

Theoretical study of intramolecular vibrational relaxation of acetylenic CH vibration for v=1 and 2 in large polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si [PDF]

, 1993
Quantum calculations are reported for the intramolecular vibrational energy redistribution and absorption spectra of the first two excited states of the acetylenic CH stretch vibration in the polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si.
Marcus, R. A., Stuchebrukhov, A. A.
core   +1 more source

Zwitterionic Self‐Assembled Monolayer for Simultaneous Noise Suppression and Hole Extraction in High‐Performance Near‐Infrared Organic Photodetectors

Advanced Functional Materials, EarlyView.
This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin, Gyeong Min Lee, Juyeon Shin, Jaewoong Kim, Tae Hyuk Kim, Do Yeon Kim, Myeong In Kim, Kyeounghak Kim, Jae Won Shim, In Hwan Jung   +9 more
wiley   +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RETRACTED ARTICLE: Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules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

Ab initio Molecular Dynamics Study of Glycine Intramolecular Proton Transfer in Water

, 2005
We use ab initio molecular dynamics simulations to quantify structural and thermodynamic properties of a model proton transfer reaction that converts a neutral glycine molecule, stable in the gas phase, to the zwitterion that predominates in aqueous ...
Leung, Kevin, Rempe, Susan B.
core   +1 more source

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +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

The effect of driving force on intramolecular electron transfer in proteins [PDF]

European Journal of Biochemistry, 1992
An intramolecular electron‐transfer process has previously been shown to take place between the Cys3‐Cys26 radical‐ion (RSSR−) produced pulse radiolytically and the Cu(II) ion in the blue single‐copper protein, azurin [Farver, O. & Pecht, I. (1989) Proc. Natl Acad. Sci. USA 86, 6868–6972].
Farver, O., Skov, L.K., Kamp, M. van de, Canters, G.W., Pecht, I.   +4 more
openaire   +3 more sources

Sustainable Catalyst‐Free PLG Networks: Recyclability, Biodegradability, and Functional Performance

Advanced Functional Materials, EarlyView.
A catalyst‐additive free covalent adaptable network is developed from star‐shaped poly(lactide‐co‐glycolide) cross‐linked with pyromellitic dianhydride, enabling internal carboxylic acid‐driven transesterification. The resulting biodegradable network exhibits mechanical robustness (Young's modulus ≈1.6 GPa), complete recyclability, rapid biodegradation
Lars Schwarzer, Emilia Fulajtar, Seema Agarwal   +2 more
wiley   +1 more source