Journal of chemical information and modeling
39874212
In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-re...
Journal of chemical information and modeling
39862160
Accurately predicting activation energies is crucial for understanding chemical reactions and modeling complex reaction systems. However, the high computational cost of quantum chemistry methods often limits the feasibility of large-scale studies, le...
BACKGROUND/OBJECTIVES: Predicting the effects of protein and DNA mutations on the binding free energy of protein-DNA complexes is crucial for understanding how DNA variants impact wild-type cellular function. As many cellular interactions involve pro...
Chemphyschem : a European journal of chemical physics and physical chemistry
40017058
Accurate and efficient prediction of high energy ligand conformations is important in structure-based drug discovery for the exclusion of unrealistic structures in docking-based virtual screening and de novo design approaches. In this work, we constr...
Interest in HDAC3 inhibitors (HDAC3i) for pharmacological applications outside of cancer is growing. However, concerns regarding the possible mutagenicity of the commonly used hydroxamates (zinc-binding groups, ZBGs) are also increasing. Considering ...
Journal of chemical information and modeling
39973292
Protein-protein binding is central to most biochemical processes of all living beings. Its importance underlies mechanisms ranging from cell interactions to metabolic control, but also to biotechnology, such as the development of therapeutic monoclo...
The efficient co-utilization of biomass and waste plastics is a key method to address the widely concerned environmental problem and replace traditional energy. Co-pyrolysis behaviors and synergistic effects of furfural residues (FR) and polyethylene...
Journal of chemical theory and computation
39913331
Graph neural network (GNN) architectures have emerged as promising force field models, exhibiting high accuracy in predicting complex energies and forces based on atomic identities and Cartesian coordinates. To expand the applicability of GNNs, and m...
Oxygenic photosynthesis is responsible for nearly all biomass production on Earth, and may have been a prerequisite for establishing a complex biosphere rich in multicellular life. Life on Earth has evolved to perform photosynthesis in a wide range o...
Membrane protein folding in the viscous microenvironment of a lipid bilayer is an inherently slow process that challenges experiments and computational efforts alike. The folding kinetics is moreover associated with topological modulations of the bio...