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Dipole moments

Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1

Mahmudul Hasan, Md. Ifteker Hossain, [ ... ], Monir Uzzaman

Segmented linear integral correlation Kernel ensemble reconstruction: A new method for climate reconstructions with applications to Holocene era proxies from an East Antarctic ice core

Jason L Roberts, Lenneke M Jong, [ ... ], Tas D van Ommen

Building an ab initio solvated DNA model using Euclidean neural networks

Alex J. Lee, Joshua A. Rackers, Shivesh Pathak, William P. Bricker

An archaeomagnetic study of the Ishtar Gate, Babylon

Anita Di Chiara, Lisa Tauxe, [ ... ], E. Ben-Yosef

Exploring novel fluorine-rich fuberidazole derivatives as hypoxic cancer inhibitors: Design, synthesis, pharmacokinetics, molecular docking, and DFT evaluations

Muhammad Babar Taj, Ahmad Raheel, [ ... ], Heba Alshater

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

Dian Alwani Zainuri, Mundzir Abdullah, [ ... ], Ibrahim Abdul Razak

Comparative analyses of new donor-π-acceptor ferrocenyl-chalcones containing fluoro and methoxy-fluoro acceptor units as synthesized dyes for organic solar cell material

Ainizatul Husna Anizaim, Dian Alwani Zainuri, [ ... ], Suhana Arshad

Mitigation of liquid–liquid phase separation of a monoclonal antibody by mutations of negative charges on the Fab surface

Tatsuji Matsuoka, Ryuki Miyauchi, Nobumi Nagaoka, Jun Hasegawa

Spectroscopic and theoretical studies of fluorescence effects induced by the ESIPT process in a new derivative 2-Hydroxy-N-(2-phenylethyl)benzamide – Study on the effects of pH and medium polarity changes

Agnieszka Niemczynowicz, Iwona Budziak, [ ... ], Arkadiusz Matwijczuk

Intramolecular tautomerization of the quercetin molecule due to the proton transfer: QM computational study

Ol’ha O. Brovarets’, Dmytro M. Hovorun

Exploring optimization strategies for improving explicit water models: Rigid n-point model and polarizable model based on Drude oscillator

Yeyue Xiong, Alexey V. Onufriev

Bayesian inverse methods for spatiotemporal characterization of gastric electrical activity from cutaneous multi-electrode recordings

Alexis B. Allegra, Armen A. Gharibans, [ ... ], Todd P. Coleman

Nanosecond pulsed electric signals can affect electrostatic environment of proteins below the threshold of conformational effects: The case study of SOD1 with a molecular simulation study

Elena della Valle, Paolo Marracino, [ ... ], Francesca Apollonio

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