Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity by Alberto Fabrizio, Ksenia Briling, Andrea Grisafi, Clémence Corminboeuf

Subjects: “…computational chemistry…”
Get full text

A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+ by Jimmy C. Kromann, Anders S. Christensen, Casper Steinmann, Martin Korth, Jan H. Jensen

Subjects: “…Computational chemistry…”
Get full text

The Silacyclobutene Ring: An Indicator of Triplet State Baird-Aromaticity by Rabia Ayub, Kjell Jorner, Henrik Ottosson

Subjects: Get full text

Deep learning approaches for pre-clinical drug discovery by Imrie, FM

Subjects:

Simulation studies of monodisperse self-assembly by Wilber, AW

Subjects:

Merging cultures and disciplines to create a drug discovery ecosystem at Virginia commonwealth university: Medicinal chemistry, structural biology, molecular and behavioral pharmacology and computational chemistry by Glen E. Kellogg, Yana Cen, Malgorzata Dukat, Keith C. Ellis, Youzhong Guo, Jiong Li, Aaron E. May, Martin K. Safo, Shijun Zhang, Yan Zhang, Umesh R. Desai

Get full text

Highlights in computational chemistry : special reprint edition of selected papers published in the Journal of Molecular Modeling on the occasion of Professor Paul von Rague Schleyer's 75th Birthday / by Clark, Tim, 1949-, Schleyer, Paul von R., 1930-

Quantitative Structure-Activity Relationship Analysis Of Curcumin And Its Derivatives As GST Inhibitors Based On Computational Chemistry Calculation = Analisis Hubungan Kuantitatif Struktur-Aktivitas Kurkumin dan... by Perpustakaan UGM, i-lib

“…The charges were resulted by semiempirical AM1 and PM3 quantum-chemical calculations using computational chemistry approach. The inhibition activity was expressed as the concentration that gave 50% inhibition of GSTs activity (IC50). …”

Approximating solutions of the Chemical Master equation using neural networks by Augustinas Sukys, Kaan Öcal, Ramon Grima

Subjects: “…Computational chemistry…”
Get full text

Ground and Excited State Density Functional Calculations with the Gaussian and Augmented-Plane-Wave Method by Marcella Iannuzzi, Thomas Chassaing, Thomas Wallman, Jürg Hutter

Subjects: “…Computational chemistry…”
Get full text

Reaction Mechanisms and Rate Constants of Auto‐Catalytic Urethane Formation and Cleavage Reactions by Christoph Gertig, Eric Erdkamp, Dr. Andreas Ernst, Carl Hemprich, Leif C. Kröger, Dr. Jens Langanke, Prof. André Bardow, Prof. Kai Leonhard

Subjects: Get full text

The Synthesis and Base-Induced Breakdown of Triaryl 1,4-Oxathiins—An Experimental and DFT Study by Eric A. Nicol, Matthew Sing, Lilly U. Luu, Erwin J. Remigio, Michelle B. Mills, Adrian L. Schwan

Subjects: Get full text

To Affinity and Beyond: A Personal Reflection on the Design and Discovery of Drugs by Darren R. Flower

Subjects: Get full text

A Computational Study of Structure and Reactivity of N-Substitued-4-Piperidones Curcumin Analogues and Their Radical Anions by Maximiliano Martínez-Cifuentes, Boris Weiss-López, Ramiro Araya-Maturana

Subjects: Get full text

Design and Investigation of Superatoms for Redox Applications: First-Principles Studies by Celina Sikorska

Subjects: Get full text

Structural Properties and Magnetic Ground States of 100 Binary <em>d</em>-Metal Oxides Studied by Hybrid Density Functional Methods by Mikhail S. Kuklin, Kim Eklund, Jarno Linnera, Artturi Ropponen, Nikolas Tolvanen, Antti J. Karttunen

Subjects: Get full text

Acidity and stability of Nb(V) active sites doped in SBA-15 and ZrSBA-15: A DFT study by Gabriel Pereira da Silva, Daví Alexsandro Cardoso Ferreira, Rosenira Serpa da Cruz, Fernando Cesário Rangel

Subjects: Get full text

Computational insight into the spectroscopic and molecular docking analysis of estrogen receptor with ligand 2,3-dimethyl-N[2-(hydroxy)benzylidene] aniline by A. Prabakaran, C. Uma Maheswari, Noureddine ISSAOUI, Omar M. Al-Dossary, T. Rajamani, T. Gnanasambandan, P. Saravanan, M. Vimalan, A. Manikandan

Subjects: Get full text

[(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study by Chien Ing Yeo, Sang Loon Tan, Huey Chong Kwong, Edward R. T. Tiekink

Subjects: Get full text

MD Simulations to Calculate NMR Relaxation Parameters of Vanadium(IV) Complexes: A Promising Diagnostic Tool for Cancer and Alzheimer’s Disease by Rodrigo Mancini Santos, Camila Assis Tavares, Taináh Martins Resende Santos, Hassan Rasouli, Teodorico Castro Ramalho

Subjects: Get full text