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1

Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Lundberg, Marcus, Kawatsu, Tsutomu, Vreven, Thom, Frisch, Michael J., Morokuma, Keiji

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 2.73 MB

english, 2009

2

Review pathway analysis for peptide-mediated electronic coupling in the super-exchange mechanism of ET and EET

Kawatsu, Tsutomu

Journal:

Year:

2013

Language:

english

File:

PDF, 610 KB

english, 2013

3

[American Institute of Aeronautics and Astronautics 47th AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit - San Diego, California ()] 47th AIAA/ASME/SAE/ASEE Joint Propulsion Conference & Exhibit - Multi Objective Optimization of a Supersonic Axial Turbine Blade Row Shape for Rocket Engine Turbopump

Kawatsu, Kaname, Tani, Naoki, Shimagaki, Mitsuru, Uchiumi, Masaharu, Yamanishi, Nobuhiro, Mitsuhashi, Katsunori, Mizuno, Tsutomu

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

4

Conformationally Averaged Score Functions for Electronic Propagation in Proteins

Kawatsu, Tsutomu, Beratan, David N., Kakitani, Toshiaki

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 696 KB

english, 2006

5

Interference, Fluctuation, and Alternation of Electron Tunneling in Protein Media. 2. Non-Condon Theory for the Energy Gap Dependence of Electron Transfer Rate

Nishioka, Hirotaka, Kimura, Akihiro, Yamato, Takahisa, Kawatsu, Tsutomu, Kakitani, Toshiaki

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 454 KB

english, 2005

6

Efficient algorithms for semiclassical instanton calculations based on discretized path integrals

Kawatsu, Tsutomu, Miura, Shinichi

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

7

3P-035 Free energy reaction diagram for isopenicillin N synthase based on the ONIOM (QM: MM) method(The 46th Annual Meeting of the Biophysical Society of Japan)

Kawatsu, Tsutomu, Lundberg, Marcus, Morokuma, Keiji

Journal:

Seibutsu Butsuri

Year:

2008

Language:

english

File:

PDF, 283 KB

english, 2008

8

Interference, Fluctuation, and Alternation of Electron Tunneling in Protein Media. 1. Two Tunneling Routes in Photosynthetic Reaction Center Alternate Due to Thermal Fluctuation of Protein Conformation

Nishioka, Hirotaka, Kimura, Akihiro, Yamato, Takahisa, Kawatsu, Tsutomu, Kakitani, Toshiaki

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 330 KB

english, 2005

9

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2016 (ICCMSE 2016) - Athens, Greece (17–20 March 2016)] - Thermal dependence on structures of muoniated and hydrogenated acetone radicals

Oba, Yuki, Kawatsu, Tsutomu, Tachikawa, Masanori

Year:

2016

Language:

english

File:

PDF, 350 KB

english, 2016

10

A Configuration Interaction Picture for a Molecular Environment Using Localized Molecular Orbitals: The Excited States of Retinal Proteins

Hasegawa, Jun-ya, Fujimoto, Kazuhiro J., Kawatsu, Tsutomu

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 3.38 MB

english, 2012

11

Singlet Excitation Energy Transfer Mediated by Local Exciton Bridges

Kawatsu, Tsutomu, Matsuda, Kenji, Hasegawa, Jun-ya

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.96 MB

english, 2012

12

Excitation energy transfer in GFP-X-CFP model peptides (X = amino acids): Direct Versus through-bridge energy transfers

Tsutomu Kawatsu, Jun-ya Hasegawa

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 894 KB

english, 2012

13

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

Ngaojampa, Chanisorn, Kawatsu, Tsutomu, Oba, Yuki, Kungwan, Nawee, Tachikawa, Masanori

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2017

Language:

english

File:

PDF, 1.82 MB

english, 2017

14

Electron transfer between cofactors in protein domains linked by a flexible tether

Tsutomu Kawatsu, David N. Beratan

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 938 KB

english, 2006

15

Worm Model for Electron Tunneling in Proteins: Consolidation of the Pathway Model and the Dutton Plot

Kawatsu, Tsutomu, Kakitani, Toshiaki, Yamato, Takahisa

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 456 KB

english, 2001

16

Sequentially Coupled Hole–Electron Transfer Pathways for Bridge-Mediated Triplet Excitation Energy Transfer

Kawatsu, Tsutomu, Hasegawa, Jun-ya

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.38 MB

english, 2012

17

2P250 Theoretical study of the electron transfer reaction by DNA photolyase(18A. Photobiology:Vision & Photoreception,Poster)

Sato, Ryuma, Kitoh-Nishioka, Hirotaka, Kawatsu, Tsutomu, Yura, Kei, Ando, Koji, Yamato, Takahisa

Journal:

Seibutsu Butsuri

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

18

[Journal of the Physical Society of Japan Proceedings of Computational Science Workshop 2014 (CSW2014) - Tsukuba, Japan (August 20-22, 2014)] Proceedings of Computational Science Workshop 2014 (CSW2014) - MateriApps — a Portal Site of Materials Science Simulation

Konishi, Yusuke, Igarashi, Ryo, Kasamatsu, Shusuke, Kato, Takeo, Kawashima, Naoki, Kawatsu, Tsutomu, Kouta, Hikaru, Noda, Masashi, Sasaki, Shoichi, Terada, Yayoi, Todo, Synge, Tsuchida, Shigehiro, Yos

Language:

english

File:

PDF, 598 KB

english

19

A novel method for determining the electron tunneling pathway in protein

Tsutomu Kawatsu, Toshiaki Kakitani, Takahisa Yamato

Journal:

Inorganica Chimica Acta

Year:

2000

Language:

english

File:

PDF, 691 KB

english, 2000

20

Destructive Interference in the Electron Tunneling through Protein Media

Kawatsu, Tsutomu, Kakitani, Toshiaki, Yamato, Takahisa

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 260 KB

english, 2002

21

Effects of monohydration on an adenine–thymine base pair

Watanabe, Sara, Ogata, Yudai, Kawatsu, Tsutomu, Kawashima, Yukio, Tachikawa, Masanori

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

22

A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

Oba, Yuki, Kawatsu, Tsutomu, Tachikawa, Masanori

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 11.14 MB

english, 2016

23

Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

Kawatsu, Tsutomu, Lundberg, Marcus, Morokuma, Keiji

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.96 MB

english, 2011

24

A 3D-RISM integral equation study of a hydrated dipeptide

Iwasaki, Hiroshi, Gyoubu, Shinnosuke, Kawatsu, Tsutomu, Miura, Shinichi

Journal:

Molecular Simulation

Year:

2015

Language:

english

File:

PDF, 193 KB

english, 2015

25

The isotope effects on a hydrogen transfer using path integral instanton method

Kawatsu, Tsutomu, Miura, Shinichi

Journal:

Molecular Simulation

Year:

2015

Language:

english

File:

PDF, 355 KB

english, 2015

26

Solvent Dependence of Double Proton Transfer in the Formic Acid - Formamidine Complex: Path Integral Molecular Dynamics Investigation

Kungwan, Nawee, Ngaojampa, Chanisorn, Ogata, Yudai, Kawatsu, Tsutomu, Oba, Yuki, Kawashima, Yukio, Tachikawa, Masanori

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 1.58 MB

english, 2017

27

The quantum fluctuations of the fullerene cage modulate the internal magnetic environment

Kawatsu, Tsutomu, Tachikawa, Masanori

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.78 MB

english, 2017

28

2P241 Theoretical Study of DNA Repair Mechanism of Blue Light Photoreceptors by Ab initio Electronic Structure Calculation(18A. Photobiology: Vision & Photoreception,Poster)

Sato, Ryuma, Kawatsu, Tsutomu, Yamato, Takahisa

Journal:

Seibutsu Butsuri

Year:

2013

Language:

english

File:

PDF, 729 KB

english, 2013

29

Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer

Io, Aiko, Kawatsu, Tsutomu, Tachikawa, Masanori

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 745 KB

english, 2019

30

On the Anomaly of the Tunneling Matrix Element in Long-Range Electron Transfer

Kawatsu, Tsutomu, Kakitani, Toshiaki, Yamato, Takahisa

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 167 KB

english, 2002

31

A Computational Study on the Role of a Methionine at a Discriminator Site of Cyclobutane-Pyrimidine-Dimer Photolyase

Sato, Ryuma, Kitoh-Nishioka, Hirotaka, Kawatsu, Tsutomu, Yura, Kei, Ando, Koji, Yamato, Takahisa

Journal:

Biophysical Journal

Year:

2014

Language:

english

File:

PDF, 43 KB

english, 2014

32

Isotope effects of ammonia umbrella flip using semiclassical instanton calculations based on discretized path integrals

Kawatsu, Tsutomu, Miura, Shinichi

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 694 KB

english, 2015

33

First-principles calculations of the epsilon phase of solid oxygen

Anh, Le The, Wada, Masahiro, Fukui, Hiroshi, Kawatsu, Tsutomu, Iitaka, Toshiaki

Journal:

Scientific Reports

Year:

2019

Language:

english

File:

PDF, 5.99 MB

english, 2019

34

Bridge-Mediated Excitation Energy Transfer Pathways through Protein Media: a Slater Determinant-Based Electronic Coupling Calculation Combined with Localized Molecular Orbitals

Kawatsu, Tsutomu, Matsuda, Kenji, Hasegawa, Jun-ya

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.56 MB

english, 2011

35

Chemical-intuition based LMO transformation simplifies excited-state wave functions of peptides

Jun-ya Hasegawa, Tsutomu Kawatsu, Kazuo Toyota, Kenji Matsuda

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 854 KB

english, 2011

36

Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer

Ogata, Yudai, Kawatsu, Tsutomu, Tachikawa, Masanori

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2016

Language:

english

File:

PDF, 1.85 MB

english, 2016

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