Research Articles
Benchmarking Force Fields for Accurate Transport Properties: A Comprehensive Guide for Biomedical Research
Accurately predicting transport properties like diffusion, viscosity, and conductivity is critical for biomedical applications, from drug delivery to electrolyte design.
Harnessing Diffusion Models for Symbolic Regression in Drug Discovery and Clinical Prediction
This article explores the cutting-edge integration of diffusion models with symbolic regression (SR) for predictive modeling in biomedical research.
Overcoming Nonlinearities in MSD Plots: A Practical Guide for Molecular Dynamics Researchers
Nonlinearities in Mean Squared Displacement (MSD) plots present a significant challenge in molecular dynamics simulations, potentially leading to inaccurate diffusion coefficients and misinterpretation of molecular behavior.
Evaluating GAFF Force Field Diffusion Performance: A Comprehensive Guide for Biomolecular Simulation
This article provides a critical evaluation of the General AMBER Force Field (GAFF) for predicting diffusion coefficients and other transport properties in biomolecular simulations.
Bridging the Gap: A Comprehensive Framework for Validating Molecular Dynamics Diffusion Coefficients with Experimental Data
This article provides a comprehensive guide for researchers and scientists on the critical process of validating molecular dynamics (MD) simulations against experimental diffusion data.
Accurate Error Estimation and Statistical Analysis of Diffusion Coefficients: A Guide for Biomedical Researchers
This article provides a comprehensive guide for researchers and drug development professionals on the accurate estimation and statistical analysis of diffusion coefficients.
Correcting Finite-Size Effects in Molecular Dynamics Diffusion Coefficients: From Theory to Pharmaceutical Applications
Molecular dynamics simulations are powerful tools for predicting diffusion coefficients crucial for drug development, but results are skewed by finite-size effects where computed diffusivities artificially depend on simulated system size.
Accurate Transport Property Prediction: A Practical Guide to Force Field Selection and Validation
This article provides researchers, scientists, and drug development professionals with a comprehensive framework for selecting, applying, and validating molecular force fields to achieve accurate predictions of transport properties.
Overcoming Poor Molecular Sampling: Strategies for Accurate Solute Characterization in Solution
This article addresses the critical challenge of poor sampling of solute molecules in solution, a major bottleneck in drug development and materials science.
Optimal Simulation Box Size for Accurate Diffusion Coefficient Calculation: A Guide for Biomedical Researchers
Accurately calculating diffusion coefficients with molecular dynamics is crucial for predicting molecular transport in drug delivery and pharmaceutical development.