Research Articles
Theory First: How Computational Prediction is Revolutionizing Molecular Structure Discovery
This article explores the transformative role of theoretical methods in predicting molecular and protein structures prior to experimental confirmation, a paradigm accelerating discovery across biomedical research and drug development.
Benchmarking Machine Learning Potentials Against Ab Initio Methods: A Guide for Computational Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on evaluating Machine Learning Interatomic Potentials (MLIPs) against high-fidelity ab initio methods like Density Functional Theory (DFT).
Wavefunction vs. Density Functional Theory: A Practical Guide for Quantum Methods in Drug Discovery
This article provides a comprehensive comparison of wavefunction-based and density-based quantum mechanical methods, tailored for researchers and professionals in drug development.
A Practical Guide to Basis Set Convergence: Achieving Accuracy in Quantum Chemistry for Drug Design
This article provides a comprehensive guide for researchers and drug development professionals on evaluating and ensuring basis set convergence in quantum chemical calculations.
Classical vs. Simplex Optimization in Drug Discovery: A Comparative Guide for Researchers
This article provides a comprehensive comparative analysis of classical and simplex optimization approaches, with a focused application in drug discovery.
Benchmarking Bond Energy Accuracy: A Practical Guide to Electronic Structure Methods for Research and Drug Development
Accurately predicting bond dissociation enthalpies (BDEs) and interaction energies is critical for advancing research in catalysis, material science, and rational drug design.
Gradient-Corrected vs Hybrid Density Functionals: A Comprehensive Guide for Computational Drug Development
This article provides a detailed comparison between gradient-corrected (GGA) and hybrid density functionals, essential tools in Density Functional Theory (DFT) for computational chemistry and drug discovery.
MP2 vs DFT for Noncovalent Interactions: A Researcher's Guide to Accuracy and Efficiency in Drug Discovery
This article provides a comprehensive analysis of the performance of second-order Møller-Plesset perturbation theory (MP2) and Density Functional Theory (DFT) for modeling noncovalent interactions, which are critical in biochemical processes...
From Theory to Therapy: Validating Predictive Models in Biomedical Research and Drug Development
This article provides a comprehensive framework for the experimental validation of theoretical predictions, a critical step in transforming computational models into reliable tools for biomedical research and drug development.
CCSD(T) vs DFT: Accuracy, Applications, and Future Directions for Drug Development
This article provides a comprehensive comparison of the coupled-cluster CCSD(T) method and Density Functional Theory (DFT) for researchers and drug development professionals.