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在“SpringerLink电子期刊”中，命中：258条，耗时：小于0.01 秒

在所有数据库中总计命中：559条

1. Gating mechanism of mechanosensitive channel of large conductance: a coupled continuum mechanical-continuum solvation approach

作者： Liangliang Zhu ; Jiazhong Wu ; Ling Liu…

关键词：Mechanosensitive channel ; Gating mechanism ; Continuum mechanics ; Continuum solvation model ; Multi ; scale simulations

刊名：Biomechanics and Modeling in Mechanobiology

出版年：2016

2. Computational study of Th⁴⁺ and Np⁴⁺ hydration and hydrolysis of Th⁴⁺ from first principles

作者： Davi H. T. Amador ; Julio R. Sambrano ; Ricardo Gargano…

关键词：Actinides in solution ; Relativistic effects ; DFT ; Free energy of solvation of ions ; Theoretical hydrolysis constants

刊名：Journal of Molecular Modeling

出版年：2017

3. Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

作者： Octav Caldararu ; Martin A. Olsson…

关键词：Ligand ; binding affinities ; Host–guest systems ; Density ; functional theory ; Dispersion corrections ; COSMO ; RS ; DLPNO–CCSD(T) ; SAMPL5

刊名：Journal of Computer-Aided Molecular Design

出版年：2017

4. Modeling optical properties of polymer–solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra

作者： Rodrigo Maia Dias Ledo ; Luciano Almeida Leal…

关键词：P3HT ; PolyeraActivInk N2200 ; Solvent ; Optical properties

刊名：Journal of Molecular Modeling

出版年：2017

5. DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin

作者： Nursel Acar ; Cenk Selçuki ; Emine Coşkun

关键词：Tacrine ; Saccharin ; Schiff base ; Intramolecular charge transfer ; UV ; vis absorption spectra ; Density functional theory

刊名：Journal of Molecular Modeling

出版年：2017

6. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

作者： Majda Misini Ignjatović ; Octav Caldararu…

关键词：Ligand ; binding affinity ; Induced ; fit docking ; MM/GBSA ; QM/MM ; Big ; QM ; Free ; energy perturbation ; Continuum solvation ; Bennett acceptance ratio ; D3R grand challenge ; Blind ; test competition

刊名：Journal of Computer-Aided Molecular Design

出版年：2016

7. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

作者： Sebastian Diaz-Rodriguez ; Samantha M. Bozada…

关键词：SAMPL5 ; SMD ; MOSCED ; Free energy of solvation ; Distribution coefficient

刊名：Journal of Computer-Aided Molecular Design

出版年：2016

8. Quantum chemical studies of azoles 6. The effect of specific solvation on the calculated thermodynamic parameters of electrophilic substitution in tetrazole according to the elimination—addition scheme without preliminary formation of N-protonated azolium salts

作者： N. D. Chuvylkin ; A. N. Subbotin ; L. I. Belen´kii

关键词：azoles ; electrophilic substitution ; 1H ; tetrazole ; quantum chemical calculations ; DFT/B3LYP/6 ; 31G(d)

刊名：Russian Chemical Bulletin

出版年：2016

9. Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile

作者： Caroline C. Zanith ; Josefredo R. Pliego Jr.

关键词：Continuum solvation model ; Enthalpy ; Entropy ; Free energy ; Solvation ; Henry law constant ; Infinity dilution activity coefficient

刊名：Journal of Computer-Aided Molecular Design

出版年：2015

10. A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution

作者： Marta Olszówka ; Rosario Russo ; Giordano Mancini…

关键词：Resonance Raman ; Doxorubicin ; DFT ; Polarizable continuum model ; Molecular dynamics

刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

出版年：2016

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