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Solvation

Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia

Hongbin Wan, Gianluca Selvaggio, Robert A. Pearlstein

Kinetic analysis of hemoglobin detergency by probability density functional method

Miyako Oya, Yosuke Taniguchi, [ ... ], Masaru Oya

Organ preservation solution containing dissolved hydrogen gas from a hydrogen-absorbing alloy canister improves function of transplanted ischemic kidneys in miniature pigs

Eiji Kobayashi, Motoaki Sano

Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes

Rajat Kumar Pal, Satishkumar Gadhiya, [ ... ], Emilio Gallicchio

A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site

Crystal Nguyen, Takeshi Yamazaki, [ ... ], Tyler Luchko

Perception accuracy, biases and path dependency in longitudinal social networks

Güneş Ertan, Michael D. Siciliano, Deniz Yenigün

In silico identification of genetic mutations conferring resistance to acetohydroxyacid synthase inhibitors: A case study of Kochia scoparia

Yan Li, Michael D. Netherland, [ ... ], Ping Gong

QSAR analysis of immune recognition for triazine herbicides based on immunoassay data for polyclonal and monoclonal antibodies

Andrey A. Buglak, Anatoly V. Zherdev, Hong-Tao Lei, Boris B. Dzantiev

Microscopic picture of water-ethylene glycol interaction near a model DNA by computer simulation: Concentration dependence, structure, and localized thermodynamics

Atul Kumar Jaiswal, Rakesh Srivastava, Preeti Pandey, Pradipta Bandyopadhyay

Generating global network structures by triad types

Marjan Cugmas, Anuška Ferligoj, Aleš Žiberna

Simultaneous determination of trace rare-earth elements in simulated water samples using ICP-OES with TODGA extraction/back-extraction

FuKai Li, AiJun Gong, [ ... ], HuiTing Yuan

QM/MM simulations provide insight into the mechanism of bioluminescence triggering in ctenophore photoproteins

Maryam Molakarimi, Ammar Mohseni, [ ... ], Reza H. Sajedi

Difficulties and flaws in performing accurate determinations of zeta potentials of metal nanoparticles in complex solutions—Four case studies

Sara Skoglund, Jonas Hedberg, [ ... ], Inger Odnevall Wallinder

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