Zobrazeno 1 - 10
of 93
pro vyhledávání: '"Khuttan A"'
Autor:
Khuttan, Sheenam, Gallicchio, Emilio
We introduce the self-Relative Binding Free Energy (self-RBFE) approach to evaluate the intrinsic statistical variance of dual-topology alchemical binding free energy estimators. The self-RBFE is the relative binding free energy between a ligand and
Externí odkaz:
http://arxiv.org/abs/2310.14350
Voice-Controllable Devices (VCDs) have seen an increasing trend towards their adoption due to the small form factor of the MEMS microphones and their easy integration into modern gadgets. Recent studies have revealed that MEMS microphones are vulnera
Externí odkaz:
http://arxiv.org/abs/2310.09404
Autor:
Khuttan, Sheenam, Azimi, Solmaz, Wu, Joe Z., Dick, Sebastian, Wu, Chuanjie, Xu, Huafeng, Gallicchio, Emilio
We apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force field to the SAMPL9 bCD host-guest binding free energy prediction challenge that comprises a combination of complexes formed between five phenothiazine guests and
Externí odkaz:
http://arxiv.org/abs/2302.08620
We report the results of our participation in the SAMPL8 GDCC Blind Challenge for host-guest binding affinity predictions. Absolute binding affinity prediction is of central importance to the biophysics of molecular association and pharmaceutical dis
Externí odkaz:
http://arxiv.org/abs/2107.05155
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffold-hopping alchemical transformations. The method, named ATM-RBFE, imp
Externí odkaz:
http://arxiv.org/abs/2107.05153
Autor:
Kartik Gupta, Sulmaz Zahedi, Tanya Singh Kakar, Akhilesh Khuttan, Rajat Kalra, Bryan M. Zweig
Publikováno v:
Indian Heart Journal, Vol 75, Iss 6, Pp 423-428 (2023)
Introduction: Ventricular premature contractions (VPCs) are a common finding during cardiac stress tests. The independent prognostic value of these findings in patients in asymptomatic patients is unclear. Methods: We conducted a systematic review an
Externí odkaz:
https://doaj.org/article/f9b3600c3b694cd7a5d3c3d10a925b60
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor binding site
Externí odkaz:
http://arxiv.org/abs/2101.07894
Autor:
Doumas, Stavros A., Tripathi, Shalini, Kashikar, Aditi, Khuttan, Akhilesh, Kumar, Ashwin, Singh, Harjit, Canakis, Justin P., Ashish, Kumar, Dey, Debashish, Oppenheim, Ian, Dey, Amit Kumar
Publikováno v:
In Current Problems in Cardiology January 2024 49(1) Part B
We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two distinct c
Externí odkaz:
http://arxiv.org/abs/2005.06504
Autor:
Gupta, Kartik, Zahedi, Sulmaz, Kakar, Tanya Singh, Khuttan, Akhilesh, Kalra, Rajat, Zweig, Bryan M.
Publikováno v:
In Indian Heart Journal November-December 2023 75(6):423-428