Benchmarking Energy Performance of Offices in Kochi

This paper discusses the methodology to benchmark the energy performance of existing buildings at a city scale. The research focused on collecting relevant data from 50 office spaces in Kochi to understand and compare their energy performance. The study also included a qualitative analysis to realize the major barriers to energy retrofits.</jats:p

Learnings for Tamil Nadu From Grid-Connected Agricultural Solar Photovoltaic Schemes in India

Our paper studies the design and performance of three schemes Suryashakti Kisan Yojana (SKY) in Gujarat, Surya Raitha Scheme in Karnataka, and the Solar BLDC Pump Pilot in Andhra Pradesh—that predated the launch of KUSUM’s Component C in Tamil Nadu. The objective of this paper is to highlight the learnings from the schemes in these three states, which could prove useful to stakeholders in Tamil Nadu, especially discoms and the state’s Renewable Energy Development Agency in the lead-up to operationalizing Component C.</jats:p

Protein–Ligand Binding Free-Energy Calculations with ARROWA Purely First-Principles Parameterized Polarizable Force Field

Protein–ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)a multipolar polarizable and physics-based model with all parameters fitted entirely to high-level ab initio quantum mechanical (QM) calculations. ARROW has already proven its ability to determine solvation free energy of arbitrary neutral compounds with unprecedented accuracy. The ARROW FF parameterization is now extended to include coverage of all amino acids including charged groups, allowing molecular simulations of a series of protein–ligand systems and prediction of their relative binding free energies. We ensure adequate sampling by applying a novel technique that is based on coupling the Hamiltonian Replica exchange (HREX) with a conformation reservoir generated via potential softening and nonequilibrium MD. ARROW provides predictions with near chemical accuracy (mean absolute error of ∼0.5 kcal/mol) for two of the three protein systems studied here (MCL1 and Thrombin). The third protein system (CDK2) reveals the difficulty in accurately describing dimer interaction energies involving polar and charged species. Overall, for all of the three protein systems studied here, ARROW FF predicts relative binding free energies of ligands with a similar accuracy level as leading nonpolarizable force fields