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1.
Enforcing Local DNA Kinks by Sequence-Selective Trisintercalating Oligopeptides of a Tricationic Porphyrin: A Polarizable Molecular Dynamics Study.
Chemphyschem
; 25(3): e202300776, 2024 Feb 01.
Article
in English
| MEDLINE | ID: mdl-38088522
2.
Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations.
J Phys Chem A
; 127(15): 3543-3550, 2023 Apr 20.
Article
in English
| MEDLINE | ID: mdl-37039518
3.
Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm.
J Chem Phys
; 159(15)2023 Oct 21.
Article
in English
| MEDLINE | ID: mdl-37861116
4.
Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity.
Acc Chem Res
; 54(13): 2812-2822, 2021 07 06.
Article
in English
| MEDLINE | ID: mdl-33961401
5.
Efficient and Accurate Description of Diels-Alder Reactions Using Density Functional Theory.
Chemphyschem
; 23(18): e202200349, 2022 09 16.
Article
in English
| MEDLINE | ID: mdl-35696652
6.
Targeting the Major Groove of the Palindromic d(GGCGCC)2 Sequence by Oligopeptide Derivatives of Anthraquinone Intercalators.
J Chem Inf Model
; 62(24): 6649-6666, 2022 12 26.
Article
in English
| MEDLINE | ID: mdl-35895094
7.
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.
Chem Rev
; 119(13): 7940-7995, 2019 07 10.
Article
in English
| MEDLINE | ID: mdl-31141351
8.
Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term.
J Chem Phys
; 155(19): 194103, 2021 Nov 21.
Article
in English
| MEDLINE | ID: mdl-34800949
9.
On the Quantum Chemical Nature of Lead(II) "Lone Pair".
Molecules
; 27(1)2021 Dec 22.
Article
in English
| MEDLINE | ID: mdl-35011259
10.
Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase.
J Comput Chem
; 41(8): 839-854, 2020 03 30.
Article
in English
| MEDLINE | ID: mdl-31909840
11.
New Way for Probing Bond Strength.
J Phys Chem A
; 124(9): 1850-1860, 2020 Mar 05.
Article
in English
| MEDLINE | ID: mdl-32039597
12.
Velocity jump processes: An alternative to multi-timestep methods for faster and accurate molecular dynamics simulations.
J Chem Phys
; 153(2): 024101, 2020 Jul 14.
Article
in English
| MEDLINE | ID: mdl-32668932
13.
The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.
Chemphyschem
; 19(6): 724-735, 2018 Mar 19.
Article
in English
| MEDLINE | ID: mdl-29250908
14.
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms.
J Chem Phys
; 149(12): 124103, 2018 Sep 28.
Article
in English
| MEDLINE | ID: mdl-30278683
15.
The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir.
Biochem Biophys Res Commun
; 488(3): 433-438, 2017 07 01.
Article
in English
| MEDLINE | ID: mdl-28478035
16.
Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.
J Comput Chem
; 38(23): 2047-2055, 2017 09 05.
Article
in English
| MEDLINE | ID: mdl-28600826
17.
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.
J Comput Chem
; 38(22): 1897-1920, 2017 08 15.
Article
in English
| MEDLINE | ID: mdl-28558168
18.
Preface: Special Topic: From Quantum Mechanics to Force Fields.
J Chem Phys
; 147(16): 161401, 2017 Oct 28.
Article
in English
| MEDLINE | ID: mdl-29096449
19.
The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces.
J Chem Phys
; 147(16): 161724, 2017 Oct 28.
Article
in English
| MEDLINE | ID: mdl-29096518
20.
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.
J Comput Chem
; 37(11): 1019-29, 2016 Apr 30.
Article
in English
| MEDLINE | ID: mdl-26781073