Research Articles
Beyond the Saddle: Strategies for Robust Molecular Geometry Optimization in Drug Discovery
This article addresses the critical challenge of convergence to saddle points during molecular geometry optimization, a non-convex optimization problem that can hinder the identification of stable, bioactive conformations in computational...
Optimizing Geometry Convergence Thresholds for Molecular Stiffness: A Practical Guide for Computational Drug Discovery
This article provides a comprehensive framework for computational chemists and drug development researchers to master geometry optimization by strategically selecting convergence thresholds tailored to molecular stiffness.
QM/MM in Biology: A Practical Guide for Drug Discovery and Biomolecular Simulation
This comprehensive review explores the foundational principles, diverse methodologies, and cutting-edge applications of mixed Quantum Mechanics/Molecular Mechanics (QM/MM) in biological systems.
Beyond DFT: A Practical Guide to GW-BSE for Accurate Excited-State Calculations in Materials and Molecules
This article provides a comprehensive overview of the GW approximation and Bethe-Salpeter equation (GW-BSE), a state-of-the-art many-body perturbation theory approach for predicting excited-state properties.
Revolutionizing Computational Chemistry: How Deep Learning Unlocks Hybrid DFT Accuracy
This article explores the transformative integration of deep learning with hybrid Density Functional Theory (DFT), a development poised to overcome the long-standing accuracy-cost trade-off that has limited computational chemistry and...
Mastering Geometry Optimization Convergence: A Practical Guide for Computational Chemists and Drug Developers
This article provides a comprehensive guide to geometry optimization convergence criteria in computational chemistry, tailored for researchers and drug development professionals.
Computational Assessment of Molecular Self-Assembly: From Foundational Principles to Advanced Applications in Biomedicine
Molecular self-assembly is a fundamental process in biology and a critical pathway for developing advanced therapeutics and nanomaterials.
Breaking the Accuracy Barrier: How Quantum Embedding Schemes Are Revolutionizing Surface Chemistry Calculations
This article explores the transformative potential of advanced quantum embedding schemes for achieving predictive simulations in surface chemistry.
Machine Learning for Electronic Structure Methods: Accelerating Drug Discovery and Materials Design
This article explores the transformative integration of machine learning (ML) with electronic structure methods, a paradigm shift accelerating computational chemistry and materials science.
Quantum Chemical Insights into Bioinorganic Chemistry: From Theory to Biomedical Applications
This article provides a comprehensive overview of how quantum chemical methods are revolutionizing our understanding of bioinorganic systems.