Results 201 to 210 of about 37,778 (278)

Thermodynamic and Atomistic Insights into Lignin Solubility from Experimentally Validated Molecular Dynamics Simulations. [PDF]

Biomacromolecules
Hackenstrass K, Solihat NN, Nousiainen P, Österberg M, Florisson S, Wohlert J, Wohlert M.   +6 more
europepmc   +1 more source

Exploring the Competition between Halogen Bonding and CH Hydrogen Bonding in Bromoarenes Using an Aryldiyne Template. [PDF]

ACS Org Inorg Au
Schultz MA, Randazzo ET, Stindt RA, Riha SC, Scanlon JD, Bosch E, Bowling NP.   +6 more
europepmc   +1 more source

Bayesian Optimization for High-Dimensional Coarse-Grained Model Parameterization: A Case Study on Pebax Polymer. [PDF]

J Chem Theory Comput
Martins CA, Damasceno DA, Hue KY, Rodrigues Miranda C, Müller EA, Vargas-Hernández RA.   +5 more
europepmc   +1 more source

Photogenerated Oxetanes as a Gateway to Uphill Cyclopropanation

Angewandte Chemie International Edition, EarlyView.
An atom‐economical route to densely functionalized cyclopropanes from furans and photochemically activated aldehydes is enabled by a unique oxetane‐to‐cyclopropane rearrangement. These cyclopropanes can be used to access complex bioactive scaffolds and serve as a platform for asymmetric cyclopropane synthesis.
Tim Köglmeier, Thomas J. Tiefel, Oliver Reiser   +2 more
wiley   +1 more source

Chiral Matching between Nucleic Acids and Polypeptides Facilitates Liquid-Liquid Phase Separation. [PDF]

J Phys Chem Lett
Pokhrel P, Zhang Z, Ji J, Shakya S, Jenyk J, Lower A, Janssen M, Mao H.   +7 more
europepmc   +1 more source

Solvent Environment Influences Molecular Conformation and Electron Transport in Peptides. [PDF]

J Phys Chem Lett
Samajdar R, Nadeem H, Moghe N, Shukla D, Schroeder CM.   +4 more
europepmc   +1 more source

In Search of Shape in the Unshaped: Constructing Ensembles of Intrinsically Disordered Proteins. [PDF]

Biophys Rev (Melville)
Saha D, Yang W, Zheng W.
europepmc   +1 more source

First Evidence for Ozonido‐TMC Complexes of Iron and Cobalt

Angewandte Chemie International Edition, EarlyView.
Reaction of ozone with iron(II) complexes [(TMC)Fe(OTf)]BArF, [(D12‐TMC)Fe(OTf)]BArF, and cobalt(II) complexes [(TMC)Co(OTf)]BArF, [(D12‐TMC)Co(X)]BArF (X = OTf, F) gives ozonido and oxido complexes at temperatures as low as –155°C in a 4:1 mixture of 2‐Me‐THF and THF. ABSTRACT We present compelling evidence for the first Fe‐ and Co‐ozonido complexes: [
Stefan Schaub, Dennis Gerbig, Raffael C. Wende, Heike Hausmann, Jonathan Becker, Christian Würtele, Laura Senft, Ina Kellner, Gunasekaran Velmurugan, Marion Kerscher, Ivana Ivanović‐Burmazović, Peter Comba, Joshua Telser, Peter R. Schreiner, Siegfried Schindler   +14 more
wiley   +1 more source

K16F/E22F Mutation Promotes Oligomerization and Alters β-Sheet Topology of Aβ16-22 Peptides: Insights from Molecular Dynamics Simulations. [PDF]

ACS Chem Neurosci
Man VH, He X, Niu T, Cai L, Han F, Nguyen P, Wang J.   +6 more
europepmc   +1 more source