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Journal of Computer-Aided Molecular Design|May 5, 2018
Role of protein structure and the role of individual fingers in zinc finger protein-DNA recognition: a molecular dynamics simulation study and free energy calculationsMazen Y HamedJournal of Computer-Aided Molecular Design|January 22, 2020
Predicting partition coefficients of drug-like molecules in the SAMPL6 challenge with Drude polarizable force fieldsYe Ding, You Xu, Cheng Qian, et al.Journal of Computer-Aided Molecular Design|December 21, 2019
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challengeMehtap Işık, Dorothy Levorse, David L Mobley, et al.Journal of Computer-Aided Molecular Design|May 17, 2022
Consensus scoring evaluated using the GPCR-Bench dataset: Reconsidering the role of MM/GBSAMei Qian Yau, Jason S E LooJournal of Computer-Aided Molecular Design|May 26, 2022
Multi-task convolutional neural networks for predicting in vitro clearance endpoints from molecular imagesAndrés Martínez Mora, Vigneshwari Subramanian, Filip MiljkovićJournal of Computer-Aided Molecular Design|February 5, 2018
Impact of graphene-based nanomaterials (GBNMs) on the structural and functional conformations of hepcidin peptideKrishna P Singh, Lokesh Baweja, Olaf Wolkenhauer, et al.Journal of Computer-Aided Molecular Design|January 9, 2021
Towards a converged strategy for including microsolvation in reaction mechanism calculationsRebecca Sure, Moad El Mahdali, Alex Plajer, et al.Journal of Computer-Aided Molecular Design|January 4, 2021
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictionsMehtap Işık, Ariën S Rustenburg, Andrea Rizzi, et al.Journal of Computer-Aided Molecular Design|January 13, 2021
In silico and in vitro anti-AChE activity investigations of constituents from Mytragyna speciosa for Alzheimer's disease treatmentWansiri Innok, Asadhawut Hiranrat, Netnapa Chana, et al.Journal of Computer-Aided Molecular Design|February 11, 2020
Identification and neuroprotective evaluation of a potential c-Jun N-terminal kinase 3 inhibitor through structure-based virtual screening and in-vitro assayRavi Kumar Rajan, M RamanathanPageof 265