×
Close
註冊
登入
主页
用户
博客
照片
视频
医学图书S馆
医学图书M馆
医学图书D馆
医学术语
群组
活动
用户工具
用户指南
问答
谁看过我
反馈
语言
English
中文
推广
×
Close
CN1699 Our Business - Guide for Agents
分类
Chemistry, Multidisciplinary
18274
Global Medical University
4862
Allergy
1737
Anatomy & Morphology
1493
Andrology
414
Anesthesia & Intensive Care
1185
Anesthesiology
5276
Audiology & Speech-Language Pathology
317
Behavioral Sciences
100
Biochemical Research Methods
6582
Biochemistry & Molecular Biology
28614
Biodiversity Conservation
275
Biology
8003
Biophysics
7858
Biotechnology & Applied Microbiology
7893
Cardiac & Cardiovascular Systems
30070
Cardiovascular & Respiratory Systems
1356
Cell & Tissue Engineering
633
Cell Biology
10580
Chemistry, Analytical
4102
Chemistry, Applied
10873
Chemistry, Medicinal
8308
Clinical Immunology & Infectious Disease
424
Clinical Medicine
8590
Clinical Neurology
15845
Clinical Psychology & Psychiatry
1259
Critical Care Medicine
3047
Dentistry, Oral Surgery & Medicine
12542
Dermatology
7525
Developmental Biology
6814
Ecology
637
Education, Scientific Disciplines
1826
Emergency Medicine
3852
Endocrinology, Metabolism & Nutrition
22901
Engineering, Biomedical
3474
Entomology
414
Environmental Medicine & Public Health
4531
Evolutionary Biology
245
Gastroenterology & Hepatology
11462
General & Internal Medicine
6832
Genetics & Heredity
14372
Geriatrics & Gerontology
4869
Gerontology
323
Health Care Sciences & Services
15191
Health Policy & Services
567
Hematology
5313
Immunology
24215
Infectious Diseases
13356
Integrative & Complementary Medicine
2649
Medical Ethics
1113
Medical Informatics
2030
Medical Laboratory Technology
433
Medicine, General & Internal
43576
Medicine, Legal
468
Medicine, Research & Experimental
17021
Microbiology
22301
Mycology
0
Nanoscience & Nanotechnology
4879
Neuroimaging
1223
Neurology
4285
Neurosciences
37949
Nursing
9026
Nutrition & Dietetics
7679
Obstetrics & Gynecology
7871
Oncology
50583
Ophthalmology
9239
Optics
3884
Orthopedics
11056
Orthopedics, Rehabilitation & Sports Medicine
1669
Otolaryngology
1457
Otorhinolaryngology
4674
Parasitology
1009
Pathology
4720
Pediatrics
20548
Peripheral Vascular Disease
4498
Pharmacology & Pharmacy
32966
Pharmacology/Toxicology
11827
Physiology
8753
Polymer Science
525
Primary Health Care
774
Psychiatry
18443
Psychology
4894
Psychology, Applied
81
Psychology, Biological
315
Psychology, Clinical
758
Psychology, Developmental
210
Psychology, Educational
122
Psychology, Experimental
112
Psychology, Mathematical
0
Psychology, Multidisciplinary
1544
Psychology, Psychoanalysis
41
Psychology, Social
106
Public Health & Health Care Science
2164
Public, Environmental & Occupational Health
26480
Quantum Science & Technology
0
Radiology, Nuclear Medicine & Imaging
11737
Radiology, Nuclear Medicine & Medical Imaging
7575
Rehabilitation
2880
Remote Sensing
0
Reproductive Biology
2677
Reproductive Medicine
1125
Research/Laboratory Medicine & Medical Technology
3790
Respiratory System
6863
Rheumatology
5551
Social Sciences, Biomedical
1137
Substance Abuse
2602
Surgery
32413
Toxicology
4120
Transplantation
917
Tropical Medicine
314
Urology & Nephrology
12372
Veterinary Sciences
35
Virology
2313
Zoology
0
渠道
REVIEWS IN COMPUTATIONAL CHEMISTRY
116
ADVANCED SCIENCE
677
ANNALEN DER PHYSIK
119
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
60
CARBON
13
CHEMCATCHEM
392
CHEMICAL COMMUNICATIONS
5191
CHEMICAL SCIENCE
2756
CHEMISTRY-AN ASIAN JOURNAL
413
CHEMPLUSCHEM
159
ULTRASONICS SONOCHEMISTRY
1
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
71
APPLIED SCIENCES-BASEL
5442
BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA
253
CHEMISTRYOPEN
93
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
598
CHEMICAL METHODOLOGIES
200
CHEMTEXTS
50
CURRENT GREEN CHEMISTRY
12
CURRENT MICROWAVE CHEMISTRY
14
EGYPTIAN JOURNAL OF CHEMISTRY
519
EURASIAN CHEMICO-TECHNOLOGICAL JOURNAL
68
JORDAN JOURNAL OF CHEMISTRY
5
JOURNAL OF CHEMISTRY AND TECHNOLOGIES
200
MOSCOW UNIVERSITY CHEMISTRY BULLETIN
129
ORBITAL-THE ELECTRONIC JOURNAL OF CHEMISTRY
65
ORIENTAL JOURNAL OF CHEMISTRY
491
PHYSICAL CHEMISTRY RESEARCH
169
SCI时时刷
search
全部
推荐
+
Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study
Abstract Rings are one of the major scaffold components of drugs in medicinal chemistry, due to their unique electronic di...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Adatom mediated adsorption of N‐heterocyclic carbenes on Cu(111) and Au(111)
Abstract The adsorption of N-heterocyclic carbenes (NHCs) on Cu(111) and Au(111) surfaces is studied with density-function...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Analysis of changes of cavity volumes in predefined directions of protein motions and cavity flexibility
Abstract Dynamics of protein cavities associated with protein fluctuations and conformational plasticity is essential for ...
Reviews In Computational Chemistry
comment
0
thumb_up
0
A tiny charge‐scaling in the OPLS‐AA + L‐OPLS force field delivers the realistic dynamics and structure of liquid primary alcohols
Abstract We carry out molecular dynamics simulations for pure liquid primary alcohols ranging from methanol to 1-decanol u...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Tuning the quasi‐harmonic treatment of crystalline ionic liquids within the density functional theory
Abstract Five ionic liquids are selected for benchmarking the performance of quasi-harmonic density functional theory (DFT...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Mechanistic study of cobalt(I)‐catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes
Abstract Density functional theory (DFT) calculations have been performed to gain insight into the reaction mechanism of t...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization
Abstract Maximum overlap methods are effective tools for optimizing challenging ground- and excited-state wave functions u...
Reviews In Computational Chemistry
comment
0
thumb_up
0
BF3‐Catalyzed Mukaiyama aldol reaction of acetaldehyde with 2‐siloxy‐1‐propene
Abstract The Mukaiyama aldol reaction is a powerful tool for the construction of the carbon–carbon bond and the for...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Taking the Monte‐Carlo gamble: How not to buckle under the pressure!
Abstract Consistent buckling distortions of a large membrane patch (200 × 200 Å) are observ...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Distance geometry and protein loop modeling
Abstract Due to the role of loops in protein function, loop modeling is an important problem in computational biology. We ...
Reviews In Computational Chemistry
comment
0
thumb_up
0
CellSys: An open‐source tool for building initial structures for bio‐membranes and drug‐delivery systems
Abstract Since phospholipids are the most important components in the structure of biomembranes, they deserve to be consid...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Computational study on noncovalent interactions between (n, n) single‐walled carbon nanotubes and simple lignin model‐compounds
Abstract Composites of carbon nanotubes (CNTs) and lignin are promising and potentially cheap precursors of—to this...
Reviews In Computational Chemistry
comment
0
thumb_up
0
CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field
Abstract Explicit treatment of electronic polarizability in empirical force fields (FFs) represents an extension over a tr...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Benchmark study on deep neural network potentials for small organic molecules
Abstract There has been tremendous advancement in machine learning (ML) applications in computational chemistry, particula...
Reviews In Computational Chemistry
comment
0
thumb_up
0
XGBoost‐based intelligence yield prediction and reaction factors analysis of amination reaction
Abstract Buchwald-Hartwig amination reaction catalyzed by palladium plays an important role in drug synthesis. In the last...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Maximal occupation by bases of π‐hole bands surrounding linear molecules
Abstract Linear molecules such as CO2 contain a positive π-hole ring that surrounds C on the molecule's equator. Qua...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Picture‐word order compound protein interaction: Predicting compound‐protein interaction using structural images of compounds
Abstract Identifying potential associations between proteins and compounds is significant and challenging in the drug disc...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution
Abstract The recently developed efficient protocol combining implicit and explicit, accurate quantum-mechanical modeling o...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules
Abstract Traditionally, substituents are described not by their intrinsic properties, but by their effect elsewhere in a m...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Efficient prediction for high precision CO‐N2 potential energy surface by stacking ensemble DNN
Abstract High-dimensional potential energy surface (PES) for van der Waals systems with spectroscopic accuracy, is of grea...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation
Abstract The effect of a static electric (E)-field and an unchirped and chirped laser pulse field on the cycl[3.3.3]azine ...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Strategies for the optimization of the structure of crystalline compounds
Abstract When different proposals exist (or can reasonably be formulated) for the size of the unit cell (in terms of numbe...
Reviews In Computational Chemistry
comment
0
thumb_up
0
An inexpensive density functional theory‐based protocol to predict accurate 19F‐NMR chemical shifts
Abstract Thanks to its advantages, 19F-NMR is an increasingly popular technique for the structural characterization of F-c...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters
Abstract The coinage-metal clusters possess a natural complexity in their theoretical treatment that may be accompanied by...
Reviews In Computational Chemistry
comment
0
thumb_up
0
FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program
Abstract Molecular dynamics simulation is important in the computational study of the biomolecules. In this paper, we upgr...
Reviews In Computational Chemistry
comment
0
thumb_up
0
ParaCopasi: A package for parallel biochemical simulation and analysis
Abstract Biochemical simuflation and analysis play a significant role in systems biology research. Numerous software tools...
Reviews In Computational Chemistry
comment
0
thumb_up
0
CIFDock: A novel CHARMM‐based flexible receptor–flexible ligand docking protocol
Abstract Docking studies play a critical role in the current workflow of drug discovery. However, limitations may often ar...
Reviews In Computational Chemistry
comment
0
thumb_up
0
The effect of midbond functions on interaction energies computed using MP2 and CCSD(T)
Abstract In this article we use MP2 and CCSD(T) calculations for the A24 and S66 data sets to explore how midbond function...
Reviews In Computational Chemistry
comment
0
thumb_up
0
Thermostabilization mechanisms in thermophilic versus mesophilic three‐helix bundle proteins
Abstract The engineered three-helix bundle, UVF, is thermostabilized entropically due to heightened, native-state dynamics...
Reviews In Computational Chemistry
comment
0
thumb_up
0
The Ad‐MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA
Abstract A method for averaging of NMR parameters by molecular dynamics (MD) has been derived from the method of statistic...
Reviews In Computational Chemistry
comment
0
thumb_up
0
阅读更多
Modal title
×
Modal title
×
分享
登入
Global News and Health Forum
Join Now!
馬上登入
記住我
忘記密碼?
或者使用
Linkedin