Research Articles
Computational Chemistry in Drug Design: Accelerating Discovery from Target to Clinic
This comprehensive review explores the transformative role of computational chemistry in modern drug discovery, addressing the critical needs of researchers and drug development professionals.
Computational Spectroscopy: Bridging Theory and Experiment for Drug Discovery and Biomolecular Analysis
This article explores the integration of computational models with spectroscopy to understand molecular properties, a field revolutionizing drug development and materials science.
Capturing Motion: How Molecular Dynamics Simulations Reveal Conformational Changes in Drug Discovery
This article provides a comprehensive overview of how Molecular Dynamics (MD) simulations have become an indispensable tool for capturing the conformational changes of proteins and other biomolecules, which are critical...
Multireference Perturbation Methods for Bond Breaking: From Theory to Biomedical Applications
This article provides a comprehensive overview of multireference perturbation theory (MRPT) methods for accurately modeling chemical bond breaking, a fundamental process in chemical reactions and drug mechanisms.
Coupled-Cluster Methods: The Gold Standard for Accurate Molecular Energy Prediction in Drug Discovery
This article provides a comprehensive overview of coupled-cluster (CC) methods, a cornerstone of high-accuracy quantum chemistry for molecular energy prediction.
Ab Initio Quantum Chemistry: Methodologies, Applications, and Future Directions for Computational Drug Discovery
This article provides a comprehensive overview of modern ab initio quantum chemistry, a computational approach that solves the electronic Schrödinger equation from first principles without empirical parameters.
Bridging the Gap: A Practical Guide to Theoretical Chemistry for Experimental Scientists
This guide provides experimental chemists and drug development professionals with a comprehensive framework for integrating theoretical and computational chemistry into their research workflows.
Optimizing Computational Chemistry Parameters: A Practical Guide for Accelerated Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on optimizing computational chemistry parameters to enhance the efficiency and accuracy of drug discovery. It covers foundational principles, advanced methodologies including AI and machine learning, practical troubleshooting for parameter selection, and rigorous validation techniques. By synthesizing current best practices and emerging trends, this guide aims to equip scientists with the knowledge to navigate the critical speed-accuracy trade-offs in computational modeling, ultimately facilitating the design of more effective therapeutics.
Flotation Desilication: Unlocking Aluminum from Clay with Molecular Precision
Explore advances in flotation desilication technology for bauxite processing, including reagent systems, mechanisms, and case studies.
Unlocking the Power of Fluoride: How a Chemistry Principle is Revolutionizing Batteries
Discover how adjusting the chemical hardness-softness balance of electrolytes enables high-voltage reversible fluoride ion batteries with unprecedented energy density.