Results 161 to 170 of about 5,253,595 (284)

Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23. [PDF]

J Chem Theory Comput
Tkaczyk S, Langer T, Wieder M, Rizzi A, Boresch S.   +4 more
europepmc   +1 more source

Is Young's Modulus a Critical Coating Property Determining Fouling‐Release Performance of Marine Coatings?

Advanced Engineering Materials, EarlyView.
The release of foulers from protective marine coatings is determined by several interrelated material properties, including the strength of Young's modulus, the flexibility of chain segments, the surface free energy, and the magnitude of hydrodynamic stress.
Johann C. Schaal, Andreas Brinkmann, Andreas Hartwig   +2 more
wiley   +1 more source

Score matching the descriptor density of states for model-agnostic free energy estimation. [PDF]

Nat Commun
Swinburne TD, Lapointe C, Marinica MC.
europepmc   +1 more source

Adaptable Tile‐Based Pneumatic Origami through Structurally Coupled Localized Actuation

Advanced Engineering Materials, EarlyView.
This article presents tile‐based pneumatic origami structures with rigid tiles and flexible fabric creases, achieving adaptable properties including morphing shape, selective multistability, and tunable stiffness. Independently pressurized folding bladders at each crease enable structurally coupled localized actuation of origami structures.
Tiantian Li, Jonathan Luntz, Diann Brei
wiley   +1 more source

Sampling High-Dimensional Conformational Free Energy Landscapes of Active Pharmaceutical Ingredients. [PDF]

J Chem Theory Comput
Ferreira A, Guo R, Marziano I, Salvalaglio M.   +3 more
europepmc   +1 more source

Trace Nickel Activated Biphasic Core‐CuOii/Shell‐CuOi Secondary Microspheres Enable Room Temperature Parts‐Per‐Trillion‐Level NO2 Detection

Advanced Engineering Materials, EarlyView.
An idea of designing novel sensors is proposed by creating appropriate Schottky barriers and vacancies between isomorphous Core‐CuOii/ Shell‐CuOi secondary microspheres and enhancing catalytic and spill‐over effects, and electronegativity via spontaneous biphasic separation, self‐assembly, and trace‐Ni‐doping.
Bala Ismail Adamu, Peipei Chen, Shafia Mukhtar Ibrahim, Mukhtar Lawan Adam, Attia Falak, Mokhotjwa Simon Dhlamini, Hanfu Wang, Lingxiang Jiang, Weiguo Chu   +8 more
wiley   +1 more source

Integrating Machine Learning into Free Energy Perturbation Workflows. [PDF]

J Chem Inf Model
van Pinxteren DJM, Jespers W.
europepmc   +1 more source

A Concept of a Digital and Traceable Manufacturing Documentation Based on Formalized Process Description Applied on Composite Aircraft Moveable

Advanced Engineering Materials, EarlyView.
The documentation of component manufacture has become an essential part of today's production processes, especially for the analysis and optimization of production or component design with regard to structural performance, economic efficiency, and sustainability.
Björn Denker, Dominik Delisle, Christian Krombholz, Martin Rädel, Frank Dressel   +4 more
wiley   +1 more source

PLNet: Persistent Laplacian neural network for protein-protein binding free energy prediction. [PDF]

Protein Sci
Xu X, Wang C, Wei GW, Chen J.
europepmc   +1 more source

Enabling Digital Continuity in Virtual Manufacturing for Eco‐Efficiency Assessment of Lightweight Structures by Means of a Domain‐Specific Structural Mechanics Language: Requirements, Idea and Proof of Concept

Advanced Engineering Materials, EarlyView.
This article presents a solver‐agnostic domain‐specific language (DSL) for computational structural mechanics that strengthens interoperability in virtual product development. Using a hierarchical data model, the DSL enables seamless exchange between diverse simulation tools and numerical methods.
Martin Rädel, Andreas Schuster, Felix Schoenitz, Jean Lefèvre   +3 more
wiley   +1 more source