Jeremy C. Smith

Molecular origin of anisotropic shear elastoplasticity in chitin

Zhangmin Wan, Yi Chen Lu, Yan Yu, Xun Niu et autres

Chitin nano- and mesoscale structures present in the exoskeleton of crustaceans exhibit exceptional longitudinal stiffness and toughness, rivaling or even exceeding that of many synthetic polymer architectures. Here, we reveal the origin of the asymmetric shear response in chitin multiscale architectures, marked …

ca, cn, us (code pays fourni par la source)

Solvent-Mediated Control of Nanocellulose Dispersion: An Integrated Computational and Experimental Investigation

Yan Yu, Shalini J. Rukmani, Zhangmin Wan, Katie Copenhaver et autres

Fibrillated cellulose derived from forestry feedstocks represents a renewable and high-strength materials platform for circular bioeconomies. However, its practical implementation is hindered by the irreversible aggregation of nanocellulose architectures, including cellulose nanofibers (CNFs). Solvent-based dispersion offers a simple and practical route to …

us, ca (code pays fourni par la source)

The scientific legacy of Martin Karplus from the perspective of his collaborators

Ioan Andricioaei, Robert B. Best, Robert R. Birge, Stefan Boresch et autres

us, at, ch, fr, cn, gb, se, ca, no (code pays fourni par la source)

Allosteric prediction via convolutional neural networks and protein structural and dynamical features

Rajitha Rajeshwar T., John H. Lagergren, Jeremy C. Smith, Omar Demerdash

us (code pays fourni par la source)

Leveraging Natural Language Processing and Generative Models in Molecular Chemistry: Property Prediction and Novel Compound Generation

Mood Mohan, Sreelekha Guggilam, Debsindhu Bhowmik, Michelle K. Kidder et autres

The accurate prediction of molecular properties is important for the rational design and the advancement of green chemistry and sustainable materials research. However, the predictive power of traditional computational chemistry methods is limited due to computational restrictions. Here, we examine an alternative …

us, ru (code pays fourni par la source)

P117 Patient global impression of change: contextualizing patient-reported outcomes in gefapixant phase 3 trials

Lieven Dupont, SS Birring, P Dicpinigaitis, Lorcan P. McGarvey et autres

Introduction and Objectives Cough patient-reported outcomes (PROs) used in gefapixant clinical trials may not be widely understood or used in clinical practice. The Patient Global Impression of Change (PGIC) PRO may be more intuitive and relevant to physicians. Here, we use prespecified …

be, gb, us (code pays fourni par la source)

Simulation and generalized Langevin equation study of lipid subdiffusion in biomembrane phases

Sheeba Malik, Gerald Reinhard Kneller, Micholas Dean Smith, Jeremy C. Smith

us, fr (code pays fourni par la source)

IRIS: A Machine Learning-Based Pose Re-Ranking Tool for RNA-Ligand Docking

Andrew Amburn, Shalini J. Rukmani, Jerry M. Parks, Jeremy C. Smith

Abstract RNA-ligand docking remains challenging, due in part to intrinsic properties of RNA such as structural flexibility and a highly charged phosphate backbone. rDock, a widely used RNA docking program, can generate ligand poses close to the experimental structure, but its scoring …

us (code pays fourni par la source)

Divergent responses of branched and straight-chain lipid membranes to butanol stress revealed by molecular dynamics simulation

Joshua O. Aggrey, Micholas Dean Smith, Omar Demerdash, Robert F. Standaert et autres

us (code pays fourni par la source)

Author response for "Molecular Property Prediction for Very Large Databases with Natural Language Processing: A Case Study in Ionic Liquid Design"

Mood Mohan, Michelle K. Kidder, Jeremy C. Smith

Molecular simulation and artificial intelligence for the circular economy of bioenergy and bioproducts

Jeremy C. Smith, Micholas Dean Smith, Shih‐Hsien Liu, Shalini J. Rukmani et autres

us (code pays fourni par la source)

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Zhangmin Wan, Yan Yu, Gio Ferson M. Bautista, Simcha Srebnik et autres

, a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large …

ca, Afrique du Sud, us (code pays fourni par la source)