Lugar de publicación
- Enhancing the Affinity of a Novel Selective scFv for Soluble ST2 through Computational Design. 65(11):5586-5595. 2025
- AlzyFinder: A Machine-Learning-Driven Platform for Ligand-Based Virtual Screening and Network Pharmacology. 64(24):9040-9047. 2024
- Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant. 64(8):3269-3277. 2024
- Conformational Dynamics of the Most Efficient Carboxylase Contributes to Efficient CO2 Fixation. 63(24):7808-7815. 2023
- Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions. 62(17):4162-4174. 2022
- Rational Discovery of Microtubule-Stabilizing Peptides. 62(24):6844-6856. 2022
- Kick-Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction. 61(8):3955-3963. 2021
- Molecular Environment-Specific Atomic Charges Improve Binding Affinity Predictions of SAMPL5 Host-Guest Systems. 61(9):4462-4474. 2021
- NanoMIPs Design for Fucose and Mannose Recognition: A Molecular Dynamics Approach. 61(4):2048-2061. 2021
- Rational Design of Novel Glycomimetic Peptides for E-Selectin Targeting. 61(5):2463-2474. 2021
- SGTPy: A Python Code for Calculating the Interfacial Properties of Fluids Based on the Square Gradient Theory Using the SAFT-VR Mie Equation of State. 61(3):1244-1250. 2021
- Mechanism-Based Rational Discovery and In Vitro Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity. 60(6):3204-3213. 2020
- Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study. 60(2):898-914. 2020
- Rational design and in vitro evaluation of novel peptides binding to neuroligin-1 for synaptic targeting. 60(2):995-1004. 2020
- Stereospecific Inhibition of Ethanol Potentiation on Glycine Receptor by M554 Stereoisomers. 60(12):6634-6641. 2020
- Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges. 58(9):1779-1797. 2018
- Bottled SAFT: A Web App Providing SAFT-¿ Mie Force Field Parameters for Thousands of Molecular Fluids. Bottled SAFT: A Web App Providing SAFT-¿ Mie Force Field Parameters for Thousands of Molecular Fluids. . 56:1609-1614. 2016
- New Insights on the Reaction Patthway Leading to Lactyl-ThDp: A Theorical Approach. 55:1640-1644. 2015
- How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study. 54(3):926-932. 2014
- Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. 47:794-804. 2007