eLife

Distinct allosteric remodeling of HIV-1 Env dynamics on virions by gp41-directed antibodies reveals two modes of neutralization

HIV-1 envelope glycoprotein (Env), a gp120–gp41 trimer, undergoes coordinated conformational changes that drive membrane fusion and allow immune evasion by transiently concealing ...
GEN - Genetic Engineering and Biotechnology News

Forecasting Protein Aggregation with an Improved Algorithm

Barcelona researchers have created an algorithm for studying protein aggregation and mutating proteins from AlphaFold.
Tech Xplore

New memristor design uses built-in oxygen gradient to bring stability to reinforcement learning

In a recent study published in Nature Communications, researchers created a memristor that uses a built-in oxygen gradient to produce slow, stable conductance changes, enabling a reinforcement ...
Frontiers

Integrating network pharmacology, molecular docking and dynamics simulation to decipher the antipyretic mechanisms of Xiaochaihu granules

Xiao-Chai-Hu granules (XCHG), a classical traditional Chinese medicine formula derived from the ancient text Erta Treatise on Febrile Diseases, has demonstrated established clinical efficacy in fever ...
Scientific Research Publishing

Marx, D. and Hutter, J. (2000) Ab Initio Molecular Dynamics: Theory and Implementation. In: Grotendorst, J., Ed., Modern Methods and Algorithms of Quantum Chemistry, John von ...

ABSTRACT: Ab initio quantum chemistry aims to predict molecular properties solely from fundamental physical constants and system composition, without empirical parameterization. This review elucidates ...
PNAS

Reinforced molecular dynamics: Physics-infused generative machine learning model simulates protein motion

We propose a simple and practical machine learning-based desktop solution for analyzing biologically relevant protein motions. We termed our technology reinforced molecular dynamics (rMD) combining MD ...
TechCrunch

Social media follower counts have never mattered less, creator economy execs say

As social media becomes increasingly reliant on algorithmic feeds, creators are navigating a new normal: Just because you post something doesn’t mean your followers will see it. “I think that 2025 was ...
Scientific Research Publishing

Frenkel, D. and Smit, B. (2001) Understanding Molecular Simulation: From Algorithms to Applications. Academic Press.

ABSTRACT: Nuclear quantum effects (NQEs) are essential for accurately modeling systems involving light atoms, particularly hydrogen bonding and proton transfer processes. This study investigates the ...
Frontiers

Influence of crosslinks and entanglements on hydrogel reinforcement: insights from molecular dynamics simulations

Entanglements and crosslinking jointly govern the mechanical performance of polyacrylamide (PAAm) hydrogels, yet their molecular roles remain poorly quantified. This study uses dissipative particle ...
C&EN

Topological Analysis Reveals Multiple Pathways in Molecular Dynamics

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Molecular Dynamics simulations are indispensable tools for comprehending the dynamic ...
C&EN

Critical Assessment of Curvature-Driven Surface Hopping Algorithms

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Trajectory surface-hopping (TSH) methods have become the most used approach in ...