Theoretical and Computational Chemistry Lab

Welcome!

This is the official website of the Theoretical and Computational Chemistry Laboratory, Department of Chemistry, School of Science, Okayama University. Our laboratory uses molecular simulations to study the structure and dynamics of complex molecular systems, such as macromolecular self-assemblies, for the analysis of molecular functions and molecular design. We are developing various methodologies used in molecular simulations, with a particular focus on multiscale molecular modeling. For macromolecular systems, we have developed a coarse-grained molecular force field SPICA with quantitative properties, and we use molecular dynamics simulations to study molecular systems with sizes larger than sub-micron to analyze the physical properties and functions of biomolecular systems and soft material systems. In addition, quantitative prediction of ion dynamics in battery electrolyte systems sometimes requires the application of polarization force fields that account for polarization induced by charged molecules, and we develop and use appropriate models for our research depending on the subject.


Recruitment

We are looking for postdoctoral fellows and graduate (Ph.D.) students to work in our lab.

Postdoctral fellows: 　

  1. Theoretical and computational chemical studies to elucidate superplasticization phenomena and ion dynamics in polymer Li salt electrolytes
  2. Molecular simulation of nucleic acid transport (endosomal escape) from lipid nanoparticles via membrane fusion, osmotic pressure, or membrane pore formation.

Ph.D. students：

  1. Research on the structure and dynamics of biomolecular assemblies (especially biomembrane) systems and their biological functions
  2. Structure, dynamics, or interfacial properties of polymeric or hybrid materials
  3. Methodological studies of coarse-grained molecular modeling and multiscale simulations

Information for scholarships and fellowships that students can apply for at Okayama University:

  1. We accept research students awarded the Japanese Government (Monbukagakusho: MEXT) Scholarship. We can also assist students in applying for MEXT Scholarship.
  2. Okayama University offers OU Fellowships to Japanese and international students who are highly motivated and wish to engage in research activities. The OU Fellowship amount is 1.8 million yen annually, with a maximum research budget of 600,000 yen.
  3. RIIS can offer fellowships for Ph.D. students from foreign countries. The fellowship is annual and can be extended up to 3 years at maximum based on their performance assessment.
Interested students may contact Prof. Shinoda (shinoda[at]okayama-u.ac.jp) by e-mail.

What's New

04/01/2023
Four new group members have joined us. Welcome! NEW
01/15/2024
The website has been renovated.
12/29/2023
A paper on a protein model of the pSPICA force field has been published.
11/21/2023
A paper on an improved SPICA force field protein model has been published.
07/07/2023
A paper on ion dynamics in electrolyte systems of solvated Li salts has been published.
04/01/2023
New group members have joined. Welcome!
03/27/2023
Three master course students have graduated from Nagoya University. Congratulations!
02/07/2023
A new article on the self-assembly of glycerol-amphiphilic Janus dendrimers amplifies has been published.
06/19/2022
A new article on AmB channel structure has been published.
05/12/2022
A new article on melittin action on lipid membranes has been published.
04/12/2022
A new article on SPICA FF for proteins has been published.
04/01/2022
New group members have joined. Welcome!
01/24/2022
Our new homepage has launched.

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