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Computational chemistry

Systematic Artifacts in Support Vector Regression-Based Compound Potency Prediction Revealed by Statistical and Activity Landscape Analysis

Jenny Balfer, Jürgen Bajorath

Discovery of Novel New Delhi Metallo-β-Lactamases-1 Inhibitors by Multistep Virtual Screening

Xuequan Wang, Meiling Lu, [ ... ], Xiaodong Cheng

Conformational Changes in a Hyperthermostable Glycoside Hydrolase: Enzymatic Activity Is a Consequence of the Loop Dynamics and Protonation Balance

Leandro C. de Oliveira, Viviam M. da Silva, [ ... ], Wanius Garcia

The Interaction of RNA Helicase DDX3 with HIV-1 Rev-CRM1-RanGTP Complex during the HIV Replication Cycle

Seyed Hanif Mahboobi, Alex A. Javanpour, Mohammad R. K. Mofrad

Plasmodium falciparum Aminopeptidases, M1, M17 and M18">Screening the Medicines for Malaria Venture "Malaria Box" against the Plasmodium falciparum Aminopeptidases, M1, M17 and M18

Alessandro Paiardini, Rebecca S. Bamert, [ ... ], Sheena McGowan

Molecular Bases of Catalysis and ADP-Ribose Preference of Human Mn²⁺-Dependent ADP-Ribose/CDP-Alcohol Diphosphatase and Conversion by Mutagenesis to a Preferential Cyclic ADP-Ribose Phosphohydrolase

Alicia Cabezas, João Meireles Ribeiro, [ ... ], José Carlos Cameselle

Exploring the Interaction of SV2A with Racetams Using Homology Modelling, Molecular Dynamics and Site-Directed Mutagenesis

Joanna Lee, Veronique Daniels, [ ... ], Philip C. Biggin

Contribution of the CR Domain to P-Selectin Lectin Domain Allostery by Regulating the Orientation of the EGF Domain

Shouqin Lü, Shenbao Chen, [ ... ], Mian Long

Integrated Analysis of Residue Coevolution and Protein Structures Capture Key Protein Sectors in HIV-1 Proteins

Yuqi Zhao, Yanjie Wang, [ ... ], Jingfei Huang

Downsloping High-Frequency Hearing Loss Due to Inner Ear Tricellular Tight Junction Disruption by a Novel ILDR1 Mutation in the Ig-Like Domain

Nayoung K. D. Kim, Tomohito Higashi, [ ... ], Byung Yoon Choi

On the Modularity of the Intrinsic Flexibility of the µ Opioid Receptor: A Computational Study

Mathieu Fossépré, Laurence Leherte, Aatto Laaksonen, Daniel P. Vercauteren

An Improved Model for the hTERT Promoter Quadruplex

Jonathan B. Chaires, John O. Trent, [ ... ], Donald M. Miller

Calculation and Visualization of Atomistic Mechanical Stresses in Nanomaterials and Biomolecules

Andrew T. Fenley, Hari S. Muddana, Michael K. Gilson

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