Structural Analysis of Recombinant Human Preproinsulins by Structure Prediction, Molecular Dynamics, and Protein-Protein Docking by Sung Hun Jung, Chang-Kyu Kim, Gunhee Lee, Jonghwan Yoon, Minho Lee

Subjects: Get full text

Study on the Adsorption Mechanism of Hydrophobic SiO2 Nanoparticles: A Molecular Dynamics Study by Runnan Zhou, Yuyuan Wang, Dong Zhang, Peng Ye, Jianguang Wei

Subjects: Get full text

Molecular Dynamics Simulation of Nanoscale Channel Flows with Rough Wall Using the Virtual-Wall Model by Xiaohui Lin, Fu-bing Bao, Xiaoyan Gao, Jiemin Chen

“…Molecular dynamics simulation is adopted in the present study to investigate the nanoscale gas flow characteristics in rough channels. …”
Get full text

Interaction Mechanisms of Cold Atmospheric Plasmas with HIV Capsid Protein by Reactive Molecular Dynamics Simulation by Ying Sun, Yang Chen, Yuantao Zhang

“…In this study, by introducing the reactive molecular dynamics (MD) simulation, the capsid protein (CA) molecule of HIV was selected as the model to investigate the reaction process upon impact by reactive oxygen species (ROS) from CAP and protein molecules at the atomic level. …”
Get full text

Mechanism of Imprinting Process in the Ni-P Metallic Glass Films: A Molecular Dynamics Study by Tri Widodo Besar Riyadi, Ramaswamy Sivaraman, Alaa Mohammed Hussein Wais, Farag M. A. Altalbawy, Ulugbek Oybutaevich Khudanov, Dinesh Kumar Chaudhary

“…In this study, the molecular dynamics (MD) simulation was used to evaluate the role of imprinting temperature and the mold-cavity geometry on the imprinted Ni-P metallic glass (MG) films. …”
Get full text

Force fields for molecular dynamics simulations of charged dust particles with finite size in complex plasmas by N. Kh. Bastykova, N.E. Djienbekov, T.S. Ramazanov, S.K. Kodanova

Subjects: Get full text

Molecular Dynamics Simulation of CO₂-ECBM Under Different Moisture Contents by Xiaoyu Cheng, Xuanping Gong, Cheng Cheng, Quangui Li, Ziqiang Li

“…In this study, Monte Carlo and molecular dynamics methods were used to investigate the microscopic mechanism of CH₄/CO₂ competitive adsorption and diffusion during CO₂-enhanced coal bed methane mining (ECBM) under different moisture contents, and the geological storage potential of CO₂ was predicted. …”
Get full text

Molecular Dynamics Simulation to Study the Oil/Water Interfacial Behavior of Nanoemulsions Stabilized by Different Emulsifiers by YANG Yishuang, XIONG Housheng, XIE Xin’an, LI Pan, DU Bing, LI Lu

Subjects: “…molecular dynamics simulation; octenyl succinic anhydride-modified starch; tween-80/span-80; lecithin; interfacial behavior; nanoemulsion…”
Get full text

Research on the molecular dynamics of coalbed methane diffusion and adsorption in reservoir pores under different factors by Xuefan Wang, Jianwei Zhong, Ziyang Zhang, Xu Zeng, Rui Shen, Ze Deng, Nan Wang

“…We explored the impact of various factors on the diffusion coefficients and adsorption capacity of CBM, elucidating the underlying reasons for variations in CBM adsorption and diffusion through molecular dynamics simulations. Our findings reveal that CBM undergoes simultaneous adsorption and desorption on the surface of coal beds, with adsorption conforming to the Langmuir monomolecular layer adsorption. …”
Get full text

Simulating the Helicase Enzymatic Action on ds-DNA: A First-Principles Molecular Dynamics Study by Angel Ivan Rodriguez-Leon, Cristian Ordóñez, Ruben Santamaria

Get full text

Hydrogen bond interactions of coumarin-153 in molecular solvents: molecular dynamics and principal component analysis by Goloviznina, Kateryna, Dudariev, Dmytro, Miannay, François-Alexandre,  Kalugin, Oleg, Koverga, Volodymyr, Takamuku, Toshiyuki, Vitale, Raffaele, Idrissi, Abdenacer

Subjects: Get full text

Molecular Dynamics Simulation on Structure and Dielectric Permittivity of BaTiO3/PVDF Composites by Ruitian Bo, Junwang Liu, Chunfeng Wang, Yongliang Wang, Peigang He, Zhidong Han

“…Molecular dynamics (MD) simulation was performed to investigate the structure and dielectric permittivity of poly(vinylidene fluoride)- (PVDF-) based composites with different contents of barium titanate (BT). …”
Get full text

Corrigendum to “Molecular Dynamics Simulation of Aggregates in the Dodecane/span80 System and Their Behaviour in an Electric Field” by Madhusoodanan Mannoor, Sangmo Kang, Yong Kweon Suh

Get full text

Fluconazole-Like Compounds as Potential Antifungal Agents: QSAR, Molecular Docking, and Molecular Dynamics Simulation by Farnaz Salehi, Leila Emami, Zahra Rezaei, Soghra Khabnadideh, Behnaz Tajik, Razieh Sabet

“…The ability of the best designed compounds for antifungal activity was investigated by using molecular dynamic (MD) and molecular docking simulation. …”
Get full text

Synthesis of polyfarnesene based on aqueous free-radical polymerization and molecular dynamics simulation of its properties by WU Ming-li, JIANG Jing, WANG Xiao-yu, WANG Can-cai, WANG Qing-fu, CAO Lan?鄢

Subjects: “…polyfarnesene， water phase free radical polymerization，crosslinking agent， molecular dynamics simulation， glass transition temperature，mechanical property ，…”
Get full text

CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations by Yuan Mei, Weihua Liu, A. A. Migdiov, Joël Brugger, A. E. Williams-Jones

“…We investigated the hydration of the CuCl0 complex in HCl-bearing water vapor at 350°C and a vapor-like fluid density between 0.02 and 0.09 g/cm3 using ab initio molecular dynamics (MD) simulations. The simulations reveal that one water molecule is strongly bonded to Cu(I) (first coordination shell), forming a linear [H2O-Cu-Cl]0 moiety. …”
Get full text

On the Vibration of Single-Walled Carbon Nanocones: Molecular Mechanics Approach versus Molecular Dynamics Simulations by R. Ansari, A. Momen, S. Rouhi, S. Ajori

“…The vibrational behavior of single-walled carbon nanocones is studied using molecular structural method and molecular dynamics simulations. In molecular structural approach, point mass and beam elements are employed to model the carbon atoms and the connecting covalent bonds, respectively. …”
Get full text

Molecular dynamics study of imidazolium ionic liquids and molecular solvents: insights into microstructure and transport phenomena by Dmytro Dudariev, Yaroslav Kolesnik, Abdenacer Idrissi, Oleg Kalugin

“…In current work twelve mixtures of ionic liquids (ILs), in particular 1-butyl-3-methylimdazolium (C4mim+) with tetrafluoroborate (BF4-), hexafluorophosphate (PF6-), trifluoromethanesulfonate (TFO-) and bis(trifluoromethane)sulfonimide (TFSI-) with molecular solvents such as acetonitrile (AN), propylene carbonate (PC) or gamma butyrolactone (γ-BL) were studied by the molecular dynamics simulation technique. The local structure of the mixtures was studied in the framework of radial distribution functions (RDFs) and running coordination numbers (RCNs) that showed the particular behavior in AN and TFSI- systems. …”
Get full text

Molecular dynamics simulations reveal key roles of the LIF receptor in the assembly of human LIF signaling complex by Bo Gao, Hanrui Liu, Mengkai Zhu, Shun Zhang, Meiniang Wang, Yijun Ruan, Yue Zheng

Subjects: “…Molecular Dynamics…”
Get full text

Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi, Thomas Mavromoustakos

Subjects: Get full text