Results 291 to 300 of about 1,994,057 (402)

Incorporation of surface tension into molecular dynamics simulation of an interface: a fluid phase lipid bilayer membrane

, 1995
S.-W. Chiu, M. Clark, V. Balaji, Shankar Subramaniam, H. L. Scott, Eric Jakobsson   +5 more
openalex   +1 more source

Analysis of epitopes and structural responses in egg allergen Gal d 1 using bioinformatic tools and molecular dynamics simulation. [PDF]

Curr Res Food Sci
Wang T, Zhang L, Raghavan V, Liu Y, Wang J.   +4 more
europepmc   +1 more source

Investigating the Structure–Function Relationships of Fluorinated Interfaces for PFAS Capture and Electrochemically‐Mediated Release

Advanced Functional Materials, EarlyView.
This study explores the use of fluorinated copolymers with varying fluorophilic side chain lengths to enhance PFAS affinity. The integration of electrochemical techniques demonstrates enhanced adsorbent regeneration, with molecular dynamics simulations providing insight into the molecular‐level interactions involved.
Anaira Román Santiago, Adrija Dutta, Jhen‐Cih Wu, Song Yin, Ye Won Lee, Chia‐Hung Hou, Diwakar Shukla, Xiao Su   +7 more
wiley   +1 more source

Molecular Dynamics Simulation of Melittin in a Dimyristoylphosphatidylcholine Bilayer Membrane

, 1998
Simon Bernèche, Mafalda Nina, Benoît Roux   +2 more
openalex   +1 more source

Enhancing Niacinamide Skin Penetration via Other Skin Brightening Agents: A Molecular Dynamics Simulation Study. [PDF]

Int J Mol Sci
Somboon K, Chng CP, Huang C, Gupta S.
europepmc   +1 more source

Supercompliant Lattice Boosts n‐type AgSbTe2 Thermoelectrics

Advanced Functional Materials, EarlyView.
The supercompliant lattice design enables the first realization of n‐type electrical transport in AgSbTe2 by overcoming intrinsic electron‐killer defects and exceeding the doping limits imposed by the conventional Hume–Rothery rule. Accordingly, the best performance n‐type Ag0.8Na0.3Sb0.6Bi0.4Te2 sample achieves a low κ of 0.27 W·m−1·K−1 that ...
Ruoyan Li, Shuai Han, Chunyu Zhang, Suyao Liu, Wen Yin, Yuanguang Xia, Pengfei Liu, Zhen‐Hua Ge, Dongyao Zhao, Bingchao Yang, Lulu Huang, Zhi Zhang, Yongsheng Zhang, Yuan Yu, Bangzhi Ge, Chongjian Zhou   +15 more
wiley   +1 more source

2-Phenylcyclopropylmethylamine (PCPMA) Derivatives as D₃R-Selective Ligands for 3D-QSAR, Docking and Molecular Dynamics Simulation Studies. [PDF]

Int J Mol Sci
Guo L, Gao Y, Zhang S, Zhao L, Zhao R, Sun P, Pan X, Zhang W.   +7 more
europepmc   +1 more source

Ultrafast Energy Transfer Induced Lasing From a Coplanar Donor‐Acceptor‐Donor Molecule in a Microspherical Cavity

Advanced Functional Materials, EarlyView.
This study presents a novel donor‐bridge‐acceptor‐bridge‐donor (D‐B‐A‐B‐D) molecular system, which shows near‐unity intramolecular excitation energy transfer (IET) from two identical energy donors to a coplanar acceptor. It enables a four‐level energy system for efficient lasing at the acceptor emission band in a microspherical cavity with a low lasing
Vishal Kumar, Soh Kushida, Takeru Inoue, Keisuke Iwata, Hiroshi Yamagishi, Hayato Tsuji, Yohei Yamamoto   +6 more
wiley   +1 more source

Nonlinear Resonance Artifacts in Molecular Dynamics Simulations

, 1998
Tamar Schlick, Margaret Mandziuk, Robert D. Skeel, K. Srinivas   +3 more
openalex   +1 more source

Molecular Dynamics Simulation Study on the Influence of Twin Spacing and Temperature on the Deformation Behavior of Nanotwinned AgPd Alloy. [PDF]

Nanomaterials (Basel)
Zhang W, Zhao K, Shan S, Chen F.
europepmc   +1 more source