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· publication by Schrödinger author
Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability
Anna Bashirova, Subrata Pramanik, Pavel Volkov, Aleksandra Rozhkova, Vitaly Nemashkalov, Ivan Zorov, Alexander Gusakov, Arkady Sinitsyn, Ulrich Schwaneberg, and Mehdi D. Davari
Biologics Drug Discovery
Antibacterial, Antioxidant, and in silico NADPH Oxidase Inhibition Studies of Essential Oils of Lavandula dentata against Foodborne Pathogens
"Youness El Abdali, Ghada Beniaich, Adil M. Mahraz, Abdelfattah El Moussaoui, Yousef A. Bin Jardan, Mohamed Akhazzane, Mohamed Chebaibi, Hiba-Allah Nafdi, Noureddine Eloutassi, Mohammed Bourhia, and Abdelhak Bouia"
Materials Science
Construction of Bio-conjugated nano-vesicles using non-ionic surfactants for targeted drug delivery: A computational supported experimental study
Alireza Poustforoosh, Sanaz Farmarz, Mohammad Hadi Nematollhi, Hassan Hashemipour, Abbas Pardakhty
Materials Science
Drug-Carrier Miscibility in Solid Dispersions of Glibenclamide and a Novel Approach to Enhance Its Solubility Using an Effervescent Agent
Muralidhar Pisay, K. Vijaya Bhaskar, Chetan Hasmukh Mehta, Usha Yogendra Nayak, Kunnatur Balasundara Koteshwara & Srinivas Mutalik
Materials Science
·A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model
Davide Tavella, David R. Ouellette, Raffaella Garofalo, Kai Zhu, Jianwen Xu, Eliud O. Oloo, Christopher Negron, Peter M. Ihnat
Biologics Drug Discovery
Structural basis for strychnine activation of human bitter taste receptor TAS2R46
Weixiu Xu, Lijie Wu, Shenhui Liu, Xiao Liu, Xiaoling Cao, Cui Zhou, Jinyi Zhang, You Fu, Yu Guo, Yiran Wu, Qiwen Tan, Ling Wang, Junlin Liu, Longquan Jiang, Zhongbo Fan, Yuan Pei, Jingyi Yu, Jianjun Cheng, Suwen Zhao, Xiaojiang Hao, Zhi-Jie Liu, Tian Hua
Materials Science
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
Wan, H.; Selvaggio, G.; Pearlstein, R.A.
Small Molecule Drug Discovery
Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase
Giardina, S.F.; Werner, D.S.; Pingle, M.; Feinberg, P.B.; Foreman, K.W.; Bergstrom, D.E.; Arnold, L.D.; Barany, F.
Small Molecule Drug Discovery
Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5
Wright, W.C.; Chenge, J.; Wang, J.; Girvan, H.M.; Yang, L.; Chai, S.C.; Huber, A.D.; Wu, J.; Oladimeji, P.O.; Munro, A.W.; Chen, T.
Small Molecule Drug Discovery
·Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, G.; Albanese, S. K.; Xie, W.; Kazansky, Y.; Worroll, D. et al.
Small Molecule Drug Discovery
·Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA
Negron, C.; Pearlman, D.A.; del Angel, G.
Biologics Drug Discovery
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S.