Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1

Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof

(2021) Ryan R. Davis et al.   JOURNAL OF MEDICINAL CHEMISTRY

Exploring the potency of currently used drugs against HIV-1 protease of subtype D variant by using multiscale simulations

(2020) Md Fulbabu Sk et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Insights into the Binding Recognition and Susceptibility of Tofacitinib toward Janus Kinases

(2020) Kamonpan Sanachai et al.   ACS Omega

Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations

(2020) Md Fulbabu Sk et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

webPSN v2.0: a webserver to infer fingerprints of structural communication in biomacromolecules

(2020) Angelo Felline et al.   NUCLEIC ACIDS RESEARCH

Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations

(2020) Md Fulbabu Sk et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis

(2020) Satyam Singh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Hi-JAKi-ng Synovial Fibroblasts in Inflammatory Arthritis With JAK Inhibitors

(2020) Blaž Burja et al.   Frontiers in Medicine

A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations

(2020) Nisha Amarnath Jonniya et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM

(2020) Md Fulbabu Sk et al.   Frontiers in Molecular Biosciences

Janus kinases to jakinibs: from basic insights to clinical practice

(2019) Massimo Gadina et al.   RHEUMATOLOGY

Selective JAKinibs: Prospects in Inflammatory and Autoimmune Diseases

(2019) Anniina T. Virtanen et al.   BIODRUGS

Investigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations

(2019) Nisha A. Jonniya et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Upadacitinib: First Approval

(2019) Sean Duggan et al.   DRUGS

Investigating Phosphorylation-Induced Conformational Changes in WNK1 Kinase by Molecular Dynamics Simulations

(2019) Nisha Amarnath Jonniya et al.   ACS Omega

Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor

(2018) Hisao Hamaguchi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Study on the binding mode of a pyrrolotriazin derivative with JAK2 by docking and MD simulation

(2018) Hui Gao et al.   MOLECULAR SIMULATION

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Filgotinib for the treatment of rheumatoid arthritis

(2017) Peter C. Taylor et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

Current concepts in the management of rheumatoid arthritis

(2016) Yoshiya Tanaka   KOREAN JOURNAL OF INTERNAL MEDICINE

Regulation of protein-ligand binding affinity by hydrogen bond pairing

(2016) D. Chen et al.   Science Advances

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Cytokines in rheumatoid arthritis — shaping the immunological landscape

(2015) Iain B. McInnes et al.   Nature Reviews Rheumatology

Type I/II cytokines, JAKs and new strategies for treating autoimmune diseases

(2015) Daniella M. Schwartz et al.   Nature Reviews Rheumatology

Switches of hydrogen bonds during ligand-protein association processes determine binding kinetics

(2014) Yu-ming M. Huang et al.   JOURNAL OF MOLECULAR RECOGNITION

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

Anti-TNF Treatment in Rheumatoid Arthritis

(2011) Janina Geiler et al.   CURRENT PHARMACEUTICAL DESIGN

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Fast and accurate computation schemes for evaluating vibrational entropy of proteins

(2011) Beisi Xu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Protein kinases: evolution of dynamic regulatory proteins

(2010) Susan S. Taylor et al.   TRENDS IN BIOCHEMICAL SCIENCES

Dissecting Specificity in the Janus Kinases: The Structures of JAK-Specific Inhibitors Complexed to the JAK1 and JAK2 Protein Tyrosine Kinase Domains

(2009) Neal K. Williams et al.   JOURNAL OF MOLECULAR BIOLOGY

Interleukin-6 receptor inhibition with tocilizumab reduces disease activity in rheumatoid arthritis with inadequate response to disease-modifying antirheumatic drugs: The tocilizumab in combination with traditional disease-modifying antirheumatic drug therapy study

(2008) Mark C. Genovese et al.   ARTHRITIS AND RHEUMATISM

Epidemiology of rheumatic musculoskeletal disorders in the developing world

(2008) Arvind Chopra et al.   BEST PRACTICE & RESEARCH IN CLINICAL RHEUMATOLOGY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

A helix scaffold for the assembly of active protein kinases

(2008) A. P. Kornev et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA