Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27009
Abstract: A combined method of the Dirac–Hartree–Fock (DHF) method and the reference interaction‐site model (RISM) theory is reported; this is the initial implementation of the coupling of the four‐component relativistic electronic structure theory and an integral… read more here.
Keywords: theory; site model; structure; reference interaction ... See more keywords
Pinpointing the interaction site between semaphorin‐3A and its inhibitory peptide
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DOI: 10.1002/psc.3460
Abstract: Semaphorin‐3A (Sema‐3A) is a chemorepellant protein with various biological functions, including kidney development. It interacts with a protein complex consisting of the receptors neuropilin‐1 (NRP‐1) and plexin‐A1. After acute kidney injury, Sema‐3A is overexpressed and… read more here.
Keywords: interaction; kidney; sema; peptide ... See more keywords
Spin-Orbit Coupling Calculation Combined with the Reference Interaction Site Model Self-Consistent Field Explicitly Including Constrained Spatial Electron Density Distribution.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00580
Abstract: Studying the radiative and non-radiative decay processes of molecules in a solution is an important issue in the design of organic and functional molecules. Theoretical approaches have great potential for revealing this decay process through… read more here.
Keywords: site model; orbit coupling; spin orbit; reference interaction ... See more keywords
New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)
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DOI: 10.1246/bcsj.20180179
Abstract: Quantum mechanical (QM) calculations in solution is becoming a popular and useful tool in chemistry. We have developed a hybrid method between QM and reference interaction site model (RISM). To combine RISM with QM calculations,… read more here.
Keywords: method; rism; reference interaction; constrained spatial ... See more keywords
Pharmacologically Targeting the Fibroblast Growth Factor 14 Interaction Site on the Voltage-Gated Na+ Channel 1.6 Enables Isoform-Selective Modulation.
Sign Up to like & getrecommendations! Published in 2021 at "International journal of molecular sciences"
DOI: 10.3390/ijms222413541
Abstract: Voltage-gated Na+ (Nav) channels are the primary molecular determinant of the action potential. Among the nine isoforms of the Nav channel α subunit that have been described (Nav1.1-Nav1.9), Nav1.1, Nav1.2, and Nav1.6 are the primary… read more here.
Keywords: channel; nav channel; modulation; interaction site ... See more keywords
PITHIA: Protein Interaction Site Prediction Using Multiple Sequence Alignments and Attention
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DOI: 10.3390/ijms232112814
Abstract: Cellular functions are governed by proteins, and, while some proteins work independently, most work by interacting with other proteins. As a result it is crucially important to know the interaction sites that facilitate the interactions… read more here.
Keywords: interaction; site prediction; protein interaction; sequence ... See more keywords