Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Real-Space Pseudopotential Method for the Calculation of 1 s Core-Level Binding Energies
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Capturing Correlation Effects in Positron Binding to Atoms and Molecules
A major challenge in contemporary electronic structure theory involves the development of methods to describe in a balanced manner the contribution of correlation effects to energy differences. This challenge can be even greater for multicomponent systems containing more than one type of quantum particle. In the present work, we describe a flexible code for carrying out self-consistent field and configuration interaction (CI) calculations on multicomponent systems and use it to generate trial wave functions for use in diffusion Monte Carlo (DMC) calculations of the positron affinity of Be, Be 2 , Be 4 , Mg, CS 2 , and benzene. The resulting positron affinities (PAs) are in good agreement with the best values from the literature.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography
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Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-
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Chen, Hao↗