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

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 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

Development of a Sustainable Flexible Humidity Sensor Based on <i>Tenebrio molitor</i> Larvae Biomass-Derived Chitosan by Ezekiel Edward Nettey-Oppong, Riaz Muhammad, Emmanuel Ackah, Hojun Yang, Ahmed Ali, Hyun-Woo Jeong, Seong-Wan Kim, Young-Seek Seok, Seung Ho Choi

Subjects: Get full text

Ab-initio trained machine learning potential for MAX compound Ti2AlC: construction, validation, and study of non linear elasticity by Aishwaryo Ghosh, Amitava Moitra, Tanusri Saha-Dasgupta

Subjects: Get full text

Morphology of Graphene Aerogel as the Key Factor: Mechanical Properties Under Tension and Compression by Elizaveta Rozhnova, Julia Baimova

Subjects: Get full text

Molecular Dynamics Simulations of CO2 Molecules in ZIF-11 Using Refined AMBER Force Field by W. Wongsinlatam, T. Remsungnen

“…The energy and geometry scaling factors are obtained to be 1.2 and 0.9 for ε and σ parameters, respectively. Molecular dynamics simulations of CO2 molecules in rigid framework ZIF-11, have then been performed using original AMBER parameters (SIM I) and refined parameters (SIM II), respectively. …”
Get full text

Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations by S. Tolosa, A. Hidalgo, J. A. Sansón

“…A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described using ab initio solute-solvent potentials and TIP3P water model to describe the interactions. …”
Get full text

Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations by Domenica Rodriguez, Hyung Sub Sim, Eungyo Choi, Sung-Yup Kim, Jinsu Nam, Seungho Kim, Sungwook Leo Hong

Subjects: Get full text

Thermal properties and non-bonded interactions in human PMP2 variants: A molecular dynamics study by Prabin Aryal, Jhulan Powrel

Subjects: Get full text

Effect of meta-Topolin on morphological, physiochemical, and molecular dynamics during in vitro regeneration of Salix tetrasperma Roxb. by Zubair Altaf Reshi, Fohad Mabood Husain, Mehrun Nisha Khanam, Saad Bin Javed

Get full text

A Simulation Study on the Swelling and Shrinking Behaviors of Nanosized Montmorillonite Based on Monte Carlo and Molecular Dynamics by Kaiwen Tong, Jianhua Guo, Shanxiong Chen, Fei Yu, Shichang Li, Zhangjun Dai

“…In order to illustrate the nanoscale mechanism from the molecular level, a combination of Monte Carlo and molecular dynamics was used to explore the swelling and shrinking characteristics of montmorillonite. …”
Get full text

Diffusion of CO2 in Magnesite under High Pressure and High Temperature from Molecular Dynamics Simulations by Lei Liu, Longxing Yang, Chunqiang Zhuang, Guangshu Yang, Li Yi, Hong Liu, Fengxia Sun, Xiaoyu Gu, Hanyu Wang

“…In this study, the molecular dynamics (MD) calculations were performed to study CO2 transports under different CO2 pressures in slit-like magnesite pores with different pore sizes at 350~2500 K and 3~50 GPa are presented. …”
Get full text

Mechanism and Characterization of Bicomponent-Filler-Reinforced Natural Rubber Latex Composites: Experiment and Molecular Dynamics (MD) by Zhipeng Feng, Hongzhou Zhu, Bo Hu, Huabin Chen, Yong Yan

Subjects: Get full text

Thermal properties and non-bonded interactions in human PMP2 variants: A molecular dynamics study by Prabin Aryal, Jhulan Powrel

Subjects: Get full text

Study on Ultraviolet Aging Performance of Composite Modified Asphalt Based on Rheological Properties and Molecular Dynamics Simulation by Mingxing Gao, Conghao Fan, Xinxin Chen, Meijian Li

“…In order to study the effect of UV aging on asphalt performance, the asphalt four-component test, dynamic shear rheology test, and flexural creep stiffness test were combined with molecular dynamics simulation to matrix asphalt and rubber powder/styrene-butadiene rubber/polymerization. …”
Get full text

Lanthanum Influence on EuAlO3 Perovskite Structural Properties: Experimental and Molecular Dynamics Studies by Enrique Lima, María Elena Villafuerte-Castrejón, José Saniger, Victor Lara, Jorge E. Sánchez-Sánchez, Luis Javier Álvarez

“…X-ray diffraction, 27Al MAS NMR, and FTIR spectra along with results of molecular dynamics simulations were used to characterise LaxEu1−xAlO3 perovskites for x=0.3,  0.1. …”
Get full text

Temperature-induced flexibility of graphene sheet facilitates RNA duplex unzipping: A molecular dynamics study by Maksym V. Karachevtsev, Victor A. Karachevtsev

“…As an example of tunable and inducible flexibility of a graphene sheet, we used temperature-dependent flexibility of graphene sheet in our simulation. Molecular dynamics simulations demonstrated that duplex (rA)15:(rU)15 adsorbed on the flexible graphene sheet in a water environment unzipped at room temperature much faster than on graphene with fixed carbon atoms. …”
Get full text