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1.The potential for energy efficiency in the EU Member States - A comparison of studies

作者：Katharina Knoop ; ^{katharina.knoop@wupperinst.org} ; Stefan Lechtenbö ; hmer

关键词：Energy efficiency potential ; Energy saving ; EU Member States ; 2030 climate and energy targets ; Scenario analysis

刊名：Renewable and Sustainable Energy Reviews

出版年：2017

2.Alchemical determination of drug-receptor binding free energy: Where we stand and where we could move to

作者：Piero Procacci ^{procacci@unifi.it}

关键词：Binding free energy ; Alchemical simulations ; Solute tempering ; Hamiltonian Replica Exchange ; Jarzynski theorem ; Crooks theorem ; Drug-receptor ; Molecular dynamics ; Nonequilibrium process

刊名：Journal of Molecular Graphics and Modelling

出版年：2017

3.The hydrostatic pressure and temperature effects on hydrogenic impurity binding energies in lattice matched InP/In_0.53Ga_0.47As/InP square quantum well

作者：P. Başer^a ; ^{pbaser@cumhuriyet.edu.tr} ; S. Elagoz^b

关键词：Donor impurity binding energy ; Quantum-well ; Hydrostatic pressure ; Temperature effect

刊名：Superlattices and Microstructures

出版年：2017

4.Computing the binding affinity of a ligand buried deep inside a protein with the hybrid steered molecular dynamics

作者：Oscar D. Villarreal^a ; ¹ ; Lili Yu^a ; ^b ; ¹ ; Roberto A. Rodriguez^a ; Liao Y. Chen^a ; ^{Liao.Chen@utsa.edu}

关键词：Binding affinity ; Retinol-binding protein ; Ligand-protein interaction ; T4-lysozyme mutants ; Molecular dynamics

刊名：Biochemical and Biophysical Research Communications

出版年：2017

5.Exploring the binding mechanism of Heteroaryldihydropyrimidines and Hepatitis B Virus capsid combined 3D-QSAR and molecular dynamics

作者：Jing Tu^a ; Jiao Jiao Li^a ; Zhi Jie Shan^a ; ^b ; Hong Lin Zhai^a ; ^{zhaihl@163.com}

关键词：Heteroaryldihydropyrimidines (HAPs) ; HBV capsid protein ; Quantitative structure-activity relationship ; Molecular dynamics ; Binding free energy

刊名：Antiviral Research

出版年：2017

6.A novel method for calculating relative free energy of similar molecules in two environments

作者：Asaf Farhi^a ; ^{asaffarhi@post.tau.ac.il} ; Bipin Singh^b

关键词：Free energy ; Decoupling partition functions ; Monotonicity of free energy derivative ; Replica exchange ; Molecular dynamics

刊名：Computer Physics Communications

出版年：2017

7.Energetics of cobalt alloys and compounds and solute-vacancy binding in fcc cobalt: A first-principles database

作者：S. Shahab Naghavi ; Vinay I. Hegde ; Abhinav Saboo ; C. Wolverton ; ^{c-wolverton@northwestern.edu}

关键词：First-principles calculations ; Solute-vacancy binding ; Cobalt-based superalloys

刊名：Acta Materialia

出版年：2017

8.He-V cluster nucleation and growth in α-Fe grain boundaries

作者：M.A. Tschopp^a ; ^{mark.a.tschopp.civ@mail.mil} ; F. Gao^b ; K.N. Solanki^c

关键词：Helium&ndash ; vacancy cluster ; Grain boundary ; Iron ; Interstitial ; Monovacancy ; Formation energy ; Binding energy

刊名：Acta Materialia

出版年：2017

9.BindProfX: Assessing Mutation-Induced Binding Affinity Change by Protein Interface Profiles with Pseudo-Counts

作者：Peng Xiong ; Chengxin Zhang ; Wei Zheng ; Yang Zhang ; ^{zhng@umich.edu}

关键词：ΔΔG ; binding free-energy change ; NIL ; non-redundant interface library ; IS score ; interface similarity score ; iPTM ; interface probability transition matrix ; iMSA ; interface multiple structural alignment ; RMSE ; root mean square error

刊名：Journal of Molecular Biology

出版年：2017

10.Core-level spectra and binding energies of transition metal nitrides by non-destructive x-ray photoelectron spectroscopy through capping layers

作者：G. Greczynski^a ; ^{grzgr@ifm.liu.se} ; D. Primetzhofer^b ; J. Lu^a ; L. Hultman^a

关键词：TiN ; XPS ; Magnetron sputtering ; Binding energy ; VN ; CrN ; NbN ; ZrN ; MoN ; HfN ; TaN ; WN ; AlN ; SiN

刊名：Applied Surface Science

出版年：2017

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