![]() Abstract: G48.00010: Electron-phonon interaction in molecules and solids using hybrid functionals.Abstract: G43.00001: Rahman Prize (2022): The universal language of quantum simulations.Abstract: G39.00005: Simulations of Spin Qubit Dynamics Made Simple.Abstract: G02.00001: Creating and controlling spin qubits through molecular engineering.Abstract: B72.00010: First-principles predictions of out-of-plane group IV and V dimers as high-symmetry high-spin defects in hexagonal boron nitride.Abstract: B69.00003: Observation of spatially resolved Rashba states on the surface of CH 3NH 3PbBr 3 single crystal.Abstract: B48.00006: GPU-Acceleration of Large-Scale Full-Frequency GW Calculations.Abstract: A43.00002: First principles simulation of neutral excitations in materials.Abstract: W59.00007 : Hybrid functionals for heterogenous materials.Abstract: T59.00007 : Structure and reactivity of bismuth vanadate-water interfaces.Abstract: T59.00002 : First-Principles Molecular Dynamics Simulations of Indium Oxide/Water Interfaces.Abstract: T34.00014 : Understanding dynamics and synthesis of spin defects in silicon carbide.Abstract: T04.00010 : First-principles simulations of vibrational spectra of electrified Si/water interfaces.Abstract: Q41.00001 : Modulating defects in metal halide perovskites using lattice strain.Abstract: Q20.00010 : The speciation of Platinum and Palladium in aqueous carbonates.Abstract: M39.00014 : Theoretical investigation of near surface spin defects in 3C-SiC.Abstract: M39.00012 : Decoherence properties of near-surface nitrogen-vacancies in diamond.Abstract: K74.00008 : Automatic characterization of random nuclear spin baths in semiconductors.Abstract: K72.00010 : Coherence time for spin defects at aqueous interfaces. ![]() Abstract: K59.00003 : Vibrationally resolved optical excitations of the nitrogen-vacancy center in diamond.Abstract: G71.00008 : Relaxation Mechanisms of Single Dark Spins in Diamond.Abstract: G59.00005 : Accelerating the calculation of absorption spectra of complex materials at finite temperature.Abstract: G54.00012 : Electronic properties of the interface between perovskite and brownmillerite phases in La 1-xSr xCo 3O 3-δ.Abstract: G50.00004 : Understanding the Magnetic Environment of Spin Defects from First Principles.Abstract: F74.00012 : Manipulating charge states in diamond via resonantly-driven near-field interactions with proximal germanium vacancies.Abstract: F61.00007 : Quantum nuclear vibrations and the electronic properties of molecular crystals.Abstract: F54.00011 : Ferroelectricity in oxygen-deficient ferrite perovskites.Abstract: D41.00004 : Donor-Acceptor pairs in wide-band-gap semiconductors for quantum technology applications.Abstract: B71.00002 : Bath-state-dependent quantum phase on a single NV center.Abstract: B70.00006 : Quantum simulations of Fermionic Hamiltonians with efficient encoding and ansatz schemes.Abstract: B60.00011 : Photoexcitation and Ionization of the Oxygen Vacancy in MgO.Abstract: A60.00010 : Quantum Embedding Methods to investigate oxygen vacancies in Bulk MgO.Abstract: A60.00006 : State-specific Variational Quantum Monte Carlo for Point Defect Excited States.Abstract: A60.00004 : Green's function formulation of quantum defect embedding theory.Abstract: A28.00011 : Charge Transitions in Rare Earth-Vacancy-Defect Complexes in MgO for Optical Memories.Water locations where the indirect PMF is larger in magnitude provide better targets for displacement when adding a functional group to a ligand core. We show that interfacial water locations that contribute favorably or unfavorably at the 1-body level (energy + entropy) to the solvation free energy of the solute can be targeted as part of the ligand design process. To illustrate the effect of displacing interfacial water molecules with particular direct/indirect PMF signatures on the binding of ligands, we carry out simulations of protein binding with several pairs of congeneric ligands. As we show, the indirect part of the solute-solvent PMF is equal to the sum of the 1-body (energy + entropy) terms in the inhomogeneous solvation theory (IST) expansion of the solvation free energy. In this work we show how knowledge of the direct and indirect parts of the solute-solvent PMF for water at the interface of a protein receptor can be used to gain insights about how to design tighter binding ligands. Standard, but powerful numerical methods can be used to estimate the solute-solvent PMF from which the indirect part can be extracted. Classical density functional theory (DFT) can be used to relate the thermodynamic properties of solutions to the indirect solvent mediated part of the solute-solvent potential of mean force (PMF). ![]()
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