A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa

por Kundu, Sibsankar, Wu, Sangwook
Publicado 2021

Molecular Dynamics Simulation Study of the Selective Inhibition of Coagulation Factor IXa over Factor Xa

por Yoon, Hyun Jung, Kundu, Sibsankar, Wu, Sangwook
Publicado 2023

Joint-based description of protein structure: its application to the geometric characterization of membrane proteins

por Thangappan, Jayaraman, Wu, Sangwook, Lee, Sun-Gu
Publicado 2017

Comparative Analysis of TM and Cytoplasmic β-barrel Conformations Using Joint Descriptor

por Thangappan, Jayaraman, Wu, Sangwook, Lee, Sun-Gu
Publicado 2018

Quantum-based machine learning and AI models to generate force field parameters for drug-like small molecules

por Mudedla, Sathish Kumar, Braka, Abdennour, Wu, Sangwook
Publicado 2022

Comparative analysis of RNA secondary structure accuracy on predicted RNA 3D models

por Kulkarni, Mandar, Thangappan, Jayaraman, Deb, Indrajit, Wu, Sangwook
Publicado 2023

Measuring the Conformational Distance of GPCR-related Proteins Using a Joint-based Descriptor

por Thangappan, Jayaraman, Madan, Bharat, Wu, Sangwook, Lee, Sun-Gu
Publicado 2017

Network approach of the conformational change of c-Src, a tyrosine kinase, by molecular dynamics simulation

por Yoon, Hyun Jung, Lee, Sungmin, Park, Sun Joo, Wu, Sangwook
Publicado 2018

Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations

por Souza, Paulo C. T., Limongelli, Vittorio, Wu, Sangwook, Marrink, Siewert J., Monticelli, Luca
Publicado 2021

Bell-Evans model and steered molecular dynamics in uncovering the dissociation kinetics of ligands targeting G-protein-coupled receptors

por Akhunzada, Muhammad Jan, Yoon, Hyun Jung, Deb, Indrajit, Braka, Abdennour, Wu, Sangwook
Publicado 2022

QM/MM Simulations for the Broken-Symmetry Catalytic Reaction Mechanism of Human Arginase I

por Mudedla, Sathish Kumar, Ghosh, Boyli, Dhoke, Gaurao V., Oh, SeKyu, Wu, Sangwook
Publicado 2022

Eckol as a Potential Therapeutic against Neurodegenerative Diseases Targeting Dopamine D(3)/D(4) Receptors

por Paudel, Pradeep, Seong, Su Hui, Wu, Sangwook, Park, Suhyun, Jung, Hyun Ah, Choi, Jae Sue
Publicado 2019

Computational Study on Selective PDE9 Inhibitors on PDE9-Mg/Mg, PDE9-Zn/Mg, and PDE9-Zn/Zn Systems

por Sivakumar, Dakshinamurthy, Mudedla, Sathishkumar, Jang, Seonghun, Kim, Hyunjun, Park, Hyunjin, Choi, Yonwon, Oh, Joongyo, Wu, Sangwook
Publicado 2021

PCW-1001, a Novel Pyrazole Derivative, Exerts Antitumor and Radio-Sensitizing Activities in Breast Cancer

por Kang, Minsung, Pandit, Navin, Kim, Ah-Young, Cho, Suk Joon, Kwon, Young-Ju, Ahn, Jiyeon, Lee, Kyu Myung, Wu, Sangwook, Oh, Jeong Su, Jung, Kwan-Young, Kim, Jae-Sung
Publicado 2022

Towards design of drugs and delivery systems with the Martini coarse-grained model

por Kjølbye, Lisbeth R., Pereira, Gilberto P., Bartocci, Alessio, Pannuzzo, Martina, Albani, Simone, Marchetto, Alessandro, Jiménez-García, Brian, Martin, Juliette, Rossetti, Giulia, Cecchini, Marco, Wu, Sangwook, Monticelli, Luca, Souza, Paulo C. T.
Publicado 2022

PCW-A1001, AI-assisted de novo design approach to design a selective inhibitor for FLT-3(D835Y) in acute myeloid leukemia

por Jang, Seong Hun, Sivakumar, Dakshinamurthy, Mudedla, Sathish Kumar, Choi, Jaehan, Lee, Sungmin, Jeon, Minjun, Bvs, Suneel Kumar, Hwang, Jinha, Kang, Minsung, Shin, Eun Gyeong, Lee, Kyu Myung, Jung, Kwan-Young, Kim, Jae-Sung, Wu, Sangwook
Publicado 2022