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Electrostatics

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, [ ... ], Bilal Harieth Alrimawi

CARD domain of rat RIP2 kinase: Refolding, solution structure, pH-dependent behavior and protein-protein interactions

Sergey A. Goncharuk, Lilya E. Artemieva, [ ... ], Konstantin S. Mineev

Role of Cross-Cleft Contacts in NMDA Receptor Gating

Meaghan A. Paganelli, Cassandra L. Kussius, Gabriela K. Popescu

Study on the influence of TiO₂ nanoparticles on the breakdown voltage of transformer oil under severe cold conditions

Chunxu Qin, Wenjie Lin, [ ... ], Huijuan Liang

DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

Taghreed A. Majrashi, Ahmed Sabt, [ ... ], Wagdy M. Eldehna

Molecular dynamics simulations of human α-defensin 5 (HD5) crossing gram-negative bacterial membrane

Tadsanee Awang, Phoom Chairatana, Prapasiri Pongprayoon

In-silico Investigations of quinine and quinidine as potential Inhibitors of AKR1B1 and AKR1B10: Functional and structural characterization

Syeda Abida Ejaz, Amna Saeed, [ ... ], Z. A. Alrowaili

Efficient minimization of multipole electrostatic potentials in torsion space

Nicholas K. Bodmer, James J. Havranek

High Accuracy Spline Explicit Group (SEG) Approximation for Two Dimensional Elliptic Boundary Value Problems

Joan Goh, Norhashidah Hj. M. Ali

Graph Theoretical Representation of Atomic Asymmetry and Molecular Chirality of Benzenoids in Two-Dimensional Space

Tanfeng Zhao, Qingyou Zhang, Hailin Long, Lu Xu

Effect of decoration route on the nanomechanical, adhesive, and force response of nanocelluloses—An in situ force spectroscopy study

Jing Li, Aji P. Mathew

Long-lived metastable knots in polyampholyte chains

Masoumeh Ozmaian, Dmitrii E. Makarov

Influence of different treatment conditions on the filtration performance of conventional electret melt blown non-woven and novel nano FFP2 masks

Robin Halamicek, Carolin Wiesmann, [ ... ], Dirk W. Schubert

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