Research Articles
The Born-Oppenheimer Approximation: Quantum Mechanics for Molecular Structure in Drug Discovery
This comprehensive guide explores the Born-Oppenheimer (BO) approximation, the fundamental quantum mechanical principle enabling modern computational chemistry.
The Born-Oppenheimer Approximation: Mastering Potential Energy Surfaces for Drug Discovery & Molecular Design
This comprehensive guide delves into the Born-Oppenheimer (BO) approximation, the cornerstone of computational quantum chemistry and molecular dynamics.
Decoding Excited States: A Practical Guide to the Bethe-Salpeter Equation for Biomedical Research
This article provides a comprehensive resource on the Bethe-Salpeter equation (BSE) for calculating electronic excitation energies, tailored for researchers, scientists, and drug development professionals.
Calculating Quasiparticle Optical Properties with BerkeleyGW: A Comprehensive Guide for Biomedical Research
This article provides a detailed guide to using the BerkeleyGW software package for calculating accurate quasiparticle energies and optical properties of materials critical to biomedical research, such as biosensors, drug...
Unmasking Hidden Effects: A Bayesian-Gibbs Framework for Interaction Analysis in Screening Designs
This article provides a comprehensive guide to Bayesian-Gibbs analysis for detecting and quantifying interactions in screening designs, particularly relevant for pharmaceutical and biomedical research.
Bayesian vs Frequentist Approaches for Drug Interaction Detection: A Practical Guide for Clinical Researchers
This article provides a comprehensive comparison of Bayesian and frequentist statistical approaches for detecting drug interactions in biomedical and clinical research.
Mastering SCF Iterations: From Quantum Foundations to Drug Discovery Applications
This comprehensive guide details the Self-Consistent Field (SCF) iteration process, a cornerstone of quantum chemistry computational methods.
Bethe-Salpeter Equation (BSE) Convergence Guide: K-Points, Bands, and Accurate Exciton Predictions for Biomedical Materials
This guide provides a comprehensive framework for performing systematic Bethe-Salpeter Equation (BSE) convergence tests for k-point sampling and band selection.
Calculating BSE Optical Absorption Spectra: A Comprehensive Guide for Biomolecular and Drug Discovery Research
This article provides a detailed guide to Bethe-Salpeter Equation (BSE) calculations for optical absorption spectra, targeting researchers and professionals in computational chemistry and drug development.
BSE Forces Calculation with Hellmann-Feynman Theorem: Advanced Applications in Biomolecular Simulation and Drug Design
This article provides a comprehensive guide for researchers and drug development professionals on calculating Born-Oppenheimer (BSE) forces in biomolecular systems using the Hellmann-Feynman (HF) theorem.