Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital …
The mesoscopic structures of polymer electrolyte membrane (PEM) affect the performances
of fuel cells. Nafion® with the Teflon® backbone has been the most widely used of all PEMs …
of fuel cells. Nafion® with the Teflon® backbone has been the most widely used of all PEMs …
Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline …
In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called χ
parameter set that express the effective interactions between particles. Recently, we have …
parameter set that express the effective interactions between particles. Recently, we have …
Folding simulation of small proteins by dissipative particle dynamics (DPD) with non-empirical interaction parameters based on fragment molecular orbital calculations
Recently, we have developed a new simulation scheme with dissipative particle dynamics
(DPD) based on non-empirical interaction parameters derived from a series of fragment …
(DPD) based on non-empirical interaction parameters derived from a series of fragment …
The ABINIT-MP Program
Y Mochizuki, T Nakano, K Sakakura, Y Okiyama… - Recent Advances of the …, 2021 - Springer
We have been developing the ABINIT-MP program system as an original code for the
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …
fragment molecular orbital (FMO) calculations. ABINIT-MP has several unique features such …
Nanoparticle-engendered rupture of lipid membranes
S Burgess, A Vishnyakov, C Tsovko… - The Journal of Physical …, 2018 - ACS Publications
Tension-induced rupture of 1, 2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid
membranes with encapsulated hydrophobic nanoparticles is elucidated using dissipative …
membranes with encapsulated hydrophobic nanoparticles is elucidated using dissipative …
FMO 計算-粗視化シミュレーション連携手法の開発と応用
奥脇弘次， 土居英男， 望月祐志， 小沢拓… - Journal of Computer …, 2018 - jstage.jst.go.jp
抄録 We have been developing a combination scheme of fragment molecular orbital (FMO)
calculations and dissipative particle dynamics (DPD) simulations in order to predict the …
calculations and dissipative particle dynamics (DPD) simulations in order to predict the …
X 線小角散乱と散逸粒子動力学法を用いた脂質膜およびベシクル形成メカニズムの解明
新庄永治， 奥脇弘次， 土居英男， 望月祐志… - Journal of Computer …, 2018 - jstage.jst.go.jp
ドラッグ・デリバリー・システムにおけるナノ微粒子設計の効率化のために, 分子シミュレーション
による物性予測や原子分解能のメカニズム解明が望まれている. 本研究では, 散逸粒子動力学 …
による物性予測や原子分解能のメカニズム解明が望まれている. 本研究では, 散逸粒子動力学 …
フラグメント分子軌道(FMO) 法を用いた散逸粒子動力学シミュレーションのための有効相互作用パラメータ算出の自動化フレームワーク
奥脇弘次， 土居英男， 望月祐志 - Journal of Computer Chemistry …, 2018 - jstage.jst.go.jp
近年, 用途に応じて目的の機能を有した材料開発の要求が高まっており, 大規模な構造予測のため
のシミュレーションが注目を浴びている. 私達は, 今回, 散逸粒子動力学 (DPD: Dissipative Particle …
のシミュレーションが注目を浴びている. 私達は, 今回, 散逸粒子動力学 (DPD: Dissipative Particle …