学术发表

Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations

Structural identification of vasodilator binding sites on the SUR2 subunit

Toward accurate and efficient dynamic computational strategy for heterogeneous catalysis: Temperature-dependent thermodynamics and kinetics for the chemisorbed on-surface CO

Boosting the predictive performance with aqueous solubility dataset curation

Emerging Landscape of Computational Modeling in Pharmaceutical Development

Scalable Bayesian Optimization Accelerates Process Optimization of Penicillin Production

Perspective on SAMPL and D3R blind prediction challenges for Physics-Based Free Energy Methods

Uncertainty Distribution of Crystal Structure Prediction

Virtual Coformer Screening by a Combined Machine Learning and Physics-based Approach

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery