Cloud-ready simulation framework enables capture of molecular binding pathways

Researchers at the Center for Computational Sciences, University of Tsukuba, have developed an accessible platform to overcome the limitations of conventional static docking simulations, offering new ...

Decoy Therapeutics, Inc: Decoy Therapeutics Enters Strategic Partnership with Quantori to Deploy Google Cloud-native Integrated AI-Driven Peptide Design and Molecular ...

Partnership supported by funding from Google Cloud will increase Decoy's computational peptide design bandwidth by 25-100x CAMBRIDGE, Mass. and HOUSTON, March 11, ...
The Malaysian Reserve

Decoy Therapeutics Enters Strategic Partnership with Quantori to Deploy Google Cloud-native Integrated AI-Driven Peptide Design and Molecular Simulation Platform

Partnership supported by funding from Google Cloud will increase Decoy's computational peptide design bandwidth by 25-100xCAMBRIDGE, Mass. and HOUSTON, ...
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 ...
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

Molecular docking and dynamics in protein serine/threonine kinase drug discovery: advances, challenges, and future perspectives

Protein serine/threonine kinases (STKs) regulate critical signaling pathways involved in cell growth, proliferation, metabolism, and apoptosis. Aberrant kinase activity is implicated in diverse human ...
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

Analytical Switching Algorithms for Global Trajectory Surface Hopping Molecular Dynamics Simulation

Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...