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Electrostatics

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

Joan Goh, Norhashidah Hj. M. Ali

Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

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

Tanfeng Zhao, Qingyou Zhang, Hailin Long, Lu Xu

Efficient minimization of multipole electrostatic potentials in torsion space

Nicholas K. Bodmer, James J. Havranek

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

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

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

Jing Li, Aji P. Mathew

Intermolecular interactions play a role in the distribution and transport of charged contrast agents in a cartilage model

Jenny Algotsson, Peter Jönsson, [ ... ], Olle Söderman

Approximating net interactions among rigid domains

Pouya Tavousi

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

Tadsanee Awang, Phoom Chairatana, Prapasiri Pongprayoon

Long-lived metastable knots in polyampholyte chains

Masoumeh Ozmaian, Dmitrii E. Makarov

Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

Mahmoud A. A. Ibrahim, Alaa M. A. Hassan, [ ... ], Alaa H. M. Abdelrahman

Adsorption and desorption of methyl orange dye on environmentally aged polyethylene, polyethylene terephthalate and polystyrene microplastics in aquatic environment

Ahsan Habib, Sayedunnesa Nishi, [ ... ], Gopal Chandra Ghosh

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