Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease − Inhibitor N3 Complex (PDB ID: 6LU7)

Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, +5

Journal of Chemical Information and Modeling

Fragment Molecular OrbitalVirus StructureBiochemistryProtein AssemblyMedicine +13

Self‐Degradable Lipid‐Like Materials Based on “Hydrolysis accelerated by the intra‐Particle Enrichment of Reactant (HyPER)” for Messenger RNA Delivery

Hiroki Tanaka, Tatsunari Takahashi, Manami Konishi, +21

Advanced Functional Materials

Messenger Rna DeliveryNanomedicineCell-based Drug DeliveryLipid PreparationNanotherapeutics +13

The seventh blind test of crystal structure prediction: structure generation methods

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia, +149

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials

Materials ScienceInorganic ChemistryX-ray CrystallographyCrystal StructureEngineering +13

The seventh blind test of crystal structure prediction: structure ranking methods

Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, +141

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials

Cm³⁺/Eu³⁺induced structural, mechanistic and functional implications for calmodulin

Björn Drobot, Moritz Schmidt, Yuji Mochizuki, +10

Physical Chemistry Chemical Physics

Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane

Hideo Doi, Koji Okuwaki, Yuji Mochizuki, +2

Chemical Physics Letters

Membrane StructureFragment Molecular OrbitalMembrane FormationEngineeringMolecular Simulation +6

Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters

Koji Okuwaki, Yuji Mochizuki, Hideo Doi, +3

RSC Advances

Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations

Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, +4

RSC Advances

Protein AssemblyMolecular BiologyPeptide ScienceComputational ChemistryInteraction Analyses +18

Fragment Molecular Orbital Based Parametrization Procedure for Mesoscopic Structure Prediction of Polymeric Materials

Koji Okuwaki, Yuji Mochizuki, Hideo Doi, +1

The Journal of Physical Chemistry B

Fragment Molecular OrbitalEngineeringComputational ChemistryChemistryMolecular Polymer +22

Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation

Ryo Hatada, Koji Okuwaki, Kazuki Akisawa, +6

Applied Physics Express

Protein AssemblyRelative ImportanceMolecular BiologyComputational ChemistryViral Structural Protein +14